1-[4-(2-azido-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-(benzotriazol-1-yloxy)butan-1-one;[(1R,3S)-3-(benzotriazol-1-ylmethyl)cyclohexyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone;4-[4-[4-(benzotriazol-1-yloxy)butanoyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carbonitrile;4-[4-[4-(benzotriazol-1-yloxy)butanoyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxamide;2-[3-(benzotriazol-1-yl)phenyl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone

C120H130N40O9S5 — CID 157360425

About 1-[4-(2-azido-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-(benzotriazol-1-yloxy)butan-1-one;[(1R,3S)-3-(benzotriazol-1-ylmethyl)cyclohexyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone;4-[4-[4-(benzotriazol-1-yloxy)butanoyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carbonitrile;4-[4-[4-(benzotriazol-1-yloxy)butanoyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxamide;2-[3-(benzotriazol-1-yl)phenyl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone

1-[4-(2-azido-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-(benzotriazol-1-yloxy)butan-1-one;[(1R,3S)-3-(benzotriazol-1-ylmethyl)cyclohexyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone;4-[4-[4-(benzotriazol-1-yloxy)butanoyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carbonitrile;4-[4-[4-(benzotriazol-1-yloxy)butanoyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxamide;2-[3-(benzotriazol-1-yl)phenyl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 157360425) has the molecular formula C120H130N40O9S5 and a molecular weight of 2436.97 g/mol. Its IUPAC name is 1-[4-(2-azido-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-(benzotriazol-1-yloxy)butan-1-one;[(1R,3S)-3-(benzotriazol-1-ylmethyl)cyclohexyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone;4-[4-[4-(benzotriazol-1-yloxy)butanoyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carbonitrile;4-[4-[4-(benzotriazol-1-yloxy)butanoyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxamide;2-[3-(benzotriazol-1-yl)phenyl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(2-azido-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-(benzotriazol-1-yloxy)butan-1-one;[(1R,3S)-3-(benzotriazol-1-ylmethyl)cyclohexyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone;4-[4-[4-(benzotriazol-1-yloxy)butanoyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carbonitrile;4-[4-[4-(benzotriazol-1-yloxy)butanoyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxamide;2-[3-(benzotriazol-1-yl)phenyl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
• PubChem CID: 157360425
• Molecular Formula: C120H130N40O9S5
• Molecular Weight: 2436.97 g/mol
• Exact Mass: 2434.95
• IUPAC Name: 1-[4-(2-azido-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-(benzotriazol-1-yloxy)butan-1-one;[(1R,3S)-3-(benzotriazol-1-ylmethyl)cyclohexyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone;4-[4-[4-(benzotriazol-1-yloxy)butanoyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carbonitrile;4-[4-[4-(benzotriazol-1-yloxy)butanoyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxamide;2-[3-(benzotriazol-1-yl)phenyl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
• SMILES: CCc1cc2c(N3CCN(C(=O)CCCOn4nnc5ccccc54)CC3)nc(C#N)nc2s1.CCc1cc2c(N3CCN(C(=O)CCCOn4nnc5ccccc54)CC3)nc(C(N)=O)nc2s1.CCc1cc2c(N3CCN(C(=O)CCCOn4nnc5ccccc54)CC3)nc(N=[N+]=[N-])nc2s1.CCc1cc2c(N3CCN(C(=O)Cc4cccc(-n5nnc6ccccc65)c4)CC3)ncnc2s1.CCc1cc2c(N3CCN(C(=O)[C@@H]4CCC[C@H](Cn5nnc6ccccc65)C4)CC3)ncnc2s1
• InChI: InChI=1S/C26H31N7OS.C26H25N7OS.C23H26N8O3S.C23H24N8O2S.C22H24N10O2S/c1-2-20-15-21-24(27-17-28-25(21)35-20)31-10-12-32(13-11-31)26(34)19-7-5-6-18(14-19)16-33-23-9-4-3-8-22(23)29-30-33;1-2-20-16-21-25(27-17-28-26(21)35-20)32-12-10-31(11-13-32)24(34)15-18-6-5-7-19(14-18)33-23-9-4-3-8-22(23)29-30-33;1-2-15-14-16-22(25-21(20(24)33)26-23(16)35-15)30-11-9-29(10-12-30)19(32)8-5-13-34-31-18-7-4-3-6-17(18)27-28-31;1-2-16-14-17-22(25-20(15-24)26-23(17)34-16)30-11-9-29(10-12-30)21(32)8-5-13-33-31-19-7-4-3-6-18(19)27-28-31;1-2-15-14-16-20(24-22(27-28-23)25-21(16)35-15)31-11-9-30(10-12-31)19(33)8-5-13-34-32-18-7-4-3-6-17(18)26-29-32/h3-4,8-9,15,17-19H,2,5-7,10-14,16H2,1H3;3-9,14,16-17H,2,10-13,15H2,1H3;3-4,6-7,14H,2,5,8-13H2,1H3,(H2,24,33);3-4,6-7,14H,2,5,8-13H2,1H3;3-4,6-7,14H,2,5,8-13H2,1H3/t18-,19+;;;;/m0..../s1
• InChIKey: BIOPHPYAJNYMLS-XBXIQUMSSA-N
• XLogP: 15.61
• TPSA: 543.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 46
• Rotatable Bonds: 33
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2436.97
LogP ≤ 5	15.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-azido-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-(benzotriazol-1-yloxy)butan-1-one;[(1R,3S)-3-(benzotriazol-1-ylmethyl)cyclohexyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone;4-[4-[4-(benzotriazol-1-yloxy)butanoyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carbonitrile;4-[4-[4-(benzotriazol-1-yloxy)butanoyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxamide;2-[3-(benzotriazol-1-yl)phenyl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-(2-azido-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-(benzotriazol-1-yloxy)butan-1-one;[(1R,3S)-3-(benzotriazol-1-ylmethyl)cyclohexyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone;4-[4-[4-(benzotriazol-1-yloxy)butanoyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carbonitrile;4-[4-[4-(benzotriazol-1-yloxy)butanoyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxamide;2-[3-(benzotriazol-1-yl)phenyl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone (CID 157360425) is 1-[4-(2-azido-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-(benzotriazol-1-yloxy)butan-1-one;[(1R,3S)-3-(benzotriazol-1-ylmethyl)cyclohexyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone;4-[4-[4-(benzotriazol-1-yloxy)butanoyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carbonitrile;4-[4-[4-(benzotriazol-1-yloxy)butanoyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxamide;2-[3-(benzotriazol-1-yl)phenyl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-(2-azido-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-(benzotriazol-1-yloxy)butan-1-one;[(1R,3S)-3-(benzotriazol-1-ylmethyl)cyclohexyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone;4-[4-[4-(benzotriazol-1-yloxy)butanoyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carbonitrile;4-[4-[4-(benzotriazol-1-yloxy)butanoyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxamide;2-[3-(benzotriazol-1-yl)phenyl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-(2-azido-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-(benzotriazol-1-yloxy)butan-1-one;[(1R,3S)-3-(benzotriazol-1-ylmethyl)cyclohexyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone;4-[4-[4-(benzotriazol-1-yloxy)butanoyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carbonitrile;4-[4-[4-(benzotriazol-1-yloxy)butanoyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxamide;2-[3-(benzotriazol-1-yl)phenyl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone is CCc1cc2c(N3CCN(C(=O)CCCOn4nnc5ccccc54)CC3)nc(C#N)nc2s1.CCc1cc2c(N3CCN(C(=O)CCCOn4nnc5ccccc54)CC3)nc(C(N)=O)nc2s1.CCc1cc2c(N3CCN(C(=O)CCCOn4nnc5ccccc54)CC3)nc(N=[N+]=[N-])nc2s1.CCc1cc2c(N3CCN(C(=O)Cc4cccc(-n5nnc6ccccc65)c4)CC3)ncnc2s1.CCc1cc2c(N3CCN(C(=O)[C@@H]4CCC[C@H](Cn5nnc6ccccc65)C4)CC3)ncnc2s1.

What is the InChIKey of 1-[4-(2-azido-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-(benzotriazol-1-yloxy)butan-1-one;[(1R,3S)-3-(benzotriazol-1-ylmethyl)cyclohexyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone;4-[4-[4-(benzotriazol-1-yloxy)butanoyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carbonitrile;4-[4-[4-(benzotriazol-1-yloxy)butanoyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxamide;2-[3-(benzotriazol-1-yl)phenyl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?

The InChIKey is BIOPHPYAJNYMLS-XBXIQUMSSA-N. The full InChI is InChI=1S/C26H31N7OS.C26H25N7OS.C23H26N8O3S.C23H24N8O2S.C22H24N10O2S/c1-2-20-15-21-24(27-17-28-25(21)35-20)31-10-12-32(13-11-31)26(34)19-7-5-6-18(14-19)16-33-23-9-4-3-8-22(23)29-30-33;1-2-20-16-21-25(27-17-28-26(21)35-20)32-12-10-31(11-13-32)24(34)15-18-6-5-7-19(14-18)33-23-9-4-3-8-22(23)29-30-33;1-2-15-14-16-22(25-21(20(24)33)26-23(16)35-15)30-11-9-29(10-12-30)19(32)8-5-13-34-31-18-7-4-3-6-17(18)27-28-31;1-2-16-14-17-22(25-20(15-24)26-23(17)34-16)30-11-9-29(10-12-30)21(32)8-5-13-33-31-19-7-4-3-6-18(19)27-28-31;1-2-15-14-16-20(24-22(27-28-23)25-21(16)35-15)31-11-9-30(10-12-31)19(33)8-5-13-34-32-18-7-4-3-6-17(18)26-29-32/h3-4,8-9,15,17-19H,2,5-7,10-14,16H2,1H3;3-9,14,16-17H,2,10-13,15H2,1H3;3-4,6-7,14H,2,5,8-13H2,1H3,(H2,24,33);3-4,6-7,14H,2,5,8-13H2,1H3;3-4,6-7,14H,2,5,8-13H2,1H3/t18-,19+;;;;/m0..../s1.

What are the key properties of 1-[4-(2-azido-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-(benzotriazol-1-yloxy)butan-1-one;[(1R,3S)-3-(benzotriazol-1-ylmethyl)cyclohexyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone;4-[4-[4-(benzotriazol-1-yloxy)butanoyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carbonitrile;4-[4-[4-(benzotriazol-1-yloxy)butanoyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxamide;2-[3-(benzotriazol-1-yl)phenyl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?

1-[4-(2-azido-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-(benzotriazol-1-yloxy)butan-1-one;[(1R,3S)-3-(benzotriazol-1-ylmethyl)cyclohexyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone;4-[4-[4-(benzotriazol-1-yloxy)butanoyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carbonitrile;4-[4-[4-(benzotriazol-1-yloxy)butanoyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxamide;2-[3-(benzotriazol-1-yl)phenyl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 2436.97 g/mol, XLogP of 15.61, 33 rotatable bonds, 1 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2-azido-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-(benzotriazol-1-yloxy)butan-1-one;[(1R,3S)-3-(benzotriazol-1-ylmethyl)cyclohexyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone;4-[4-[4-(benzotriazol-1-yloxy)butanoyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carbonitrile;4-[4-[4-(benzotriazol-1-yloxy)butanoyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine-2-carboxamide;2-[3-(benzotriazol-1-yl)phenyl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 157360425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).