tert-butyl 3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;methyl (2S)-2-phenyl-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]acetate;(2S)-2-phenyl-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]acetic acid;N-[(1S)-1-phenylpropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-phenylpropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C102H102N16O6S5 — CID 161197786

About tert-butyl 3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;methyl (2S)-2-phenyl-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]acetate;(2S)-2-phenyl-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]acetic acid;N-[(1S)-1-phenylpropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-phenylpropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

tert-butyl 3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;methyl (2S)-2-phenyl-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]acetate;(2S)-2-phenyl-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]acetic acid;N-[(1S)-1-phenylpropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-phenylpropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 161197786) has the molecular formula C102H102N16O6S5 and a molecular weight of 1808.38 g/mol. Its IUPAC name is tert-butyl 3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;methyl (2S)-2-phenyl-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]acetate;(2S)-2-phenyl-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]acetic acid;N-[(1S)-1-phenylpropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-phenylpropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: tert-butyl 3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;methyl (2S)-2-phenyl-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]acetate;(2S)-2-phenyl-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]acetic acid;N-[(1S)-1-phenylpropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-phenylpropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 161197786
• Molecular Formula: C102H102N16O6S5
• Molecular Weight: 1808.38 g/mol
• Exact Mass: 1806.68
• IUPAC Name: tert-butyl 3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;methyl (2S)-2-phenyl-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]acetate;(2S)-2-phenyl-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]acetic acid;N-[(1S)-1-phenylpropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-phenylpropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
• SMILES: CC[C@@H](Nc1ncnc2sc3c(c12)CCCC3)c1ccccc1.CC[C@@H](Nc1ncnc2sc3c(c12)CCN(C(=O)OC(C)(C)C)C3)c1ccccc1.CC[C@H](Nc1ncnc2sc3c(c12)CCCC3)c1ccccc1.COC(=O)[C@@H](Nc1ncnc2sc(-c3ccccc3)cc12)c1ccccc1.O=C(O)[C@@H](Nc1ncnc2sc(-c3ccccc3)cc12)c1ccccc1
• InChI: InChI=1S/C23H28N4O2S.C21H17N3O2S.C20H15N3O2S.2C19H21N3S/c1-5-17(15-9-7-6-8-10-15)26-20-19-16-11-12-27(22(28)29-23(2,3)4)13-18(16)30-21(19)25-14-24-20;1-26-21(25)18(15-10-6-3-7-11-15)24-19-16-12-17(14-8-4-2-5-9-14)27-20(16)23-13-22-19;24-20(25)17(14-9-5-2-6-10-14)23-18-15-11-16(13-7-3-1-4-8-13)26-19(15)22-12-21-18;2*1-2-15(13-8-4-3-5-9-13)22-18-17-14-10-6-7-11-16(14)23-19(17)21-12-20-18/h6-10,14,17H,5,11-13H2,1-4H3,(H,24,25,26);2-13,18H,1H3,(H,22,23,24);1-12,17H,(H,24,25)(H,21,22,23);2*3-5,8-9,12,15H,2,6-7,10-11H2,1H3,(H,20,21,22)/t17-;18-;17-;2*15-/m10010/s1
• InChIKey: UUOQWKXBRSQBII-AAFKNCOJSA-N
• XLogP: 25.09
• TPSA: 282.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 22
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1808.38
LogP ≤ 5	25.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;methyl (2S)-2-phenyl-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]acetate;(2S)-2-phenyl-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]acetic acid;N-[(1S)-1-phenylpropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-phenylpropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of tert-butyl 3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;methyl (2S)-2-phenyl-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]acetate;(2S)-2-phenyl-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]acetic acid;N-[(1S)-1-phenylpropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-phenylpropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 161197786) is tert-butyl 3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;methyl (2S)-2-phenyl-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]acetate;(2S)-2-phenyl-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]acetic acid;N-[(1S)-1-phenylpropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-phenylpropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for tert-butyl 3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;methyl (2S)-2-phenyl-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]acetate;(2S)-2-phenyl-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]acetic acid;N-[(1S)-1-phenylpropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-phenylpropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for tert-butyl 3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;methyl (2S)-2-phenyl-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]acetate;(2S)-2-phenyl-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]acetic acid;N-[(1S)-1-phenylpropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-phenylpropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is CC[C@@H](Nc1ncnc2sc3c(c12)CCCC3)c1ccccc1.CC[C@@H](Nc1ncnc2sc3c(c12)CCN(C(=O)OC(C)(C)C)C3)c1ccccc1.CC[C@H](Nc1ncnc2sc3c(c12)CCCC3)c1ccccc1.COC(=O)[C@@H](Nc1ncnc2sc(-c3ccccc3)cc12)c1ccccc1.O=C(O)[C@@H](Nc1ncnc2sc(-c3ccccc3)cc12)c1ccccc1.

What is the InChIKey of tert-butyl 3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;methyl (2S)-2-phenyl-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]acetate;(2S)-2-phenyl-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]acetic acid;N-[(1S)-1-phenylpropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-phenylpropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?

The InChIKey is UUOQWKXBRSQBII-AAFKNCOJSA-N. The full InChI is InChI=1S/C23H28N4O2S.C21H17N3O2S.C20H15N3O2S.2C19H21N3S/c1-5-17(15-9-7-6-8-10-15)26-20-19-16-11-12-27(22(28)29-23(2,3)4)13-18(16)30-21(19)25-14-24-20;1-26-21(25)18(15-10-6-3-7-11-15)24-19-16-12-17(14-8-4-2-5-9-14)27-20(16)23-13-22-19;24-20(25)17(14-9-5-2-6-10-14)23-18-15-11-16(13-7-3-1-4-8-13)26-19(15)22-12-21-18;2*1-2-15(13-8-4-3-5-9-13)22-18-17-14-10-6-7-11-16(14)23-19(17)21-12-20-18/h6-10,14,17H,5,11-13H2,1-4H3,(H,24,25,26);2-13,18H,1H3,(H,22,23,24);1-12,17H,(H,24,25)(H,21,22,23);2*3-5,8-9,12,15H,2,6-7,10-11H2,1H3,(H,20,21,22)/t17-;18-;17-;2*15-/m10010/s1.

What are the key properties of tert-butyl 3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;methyl (2S)-2-phenyl-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]acetate;(2S)-2-phenyl-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]acetic acid;N-[(1S)-1-phenylpropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-phenylpropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?

tert-butyl 3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;methyl (2S)-2-phenyl-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]acetate;(2S)-2-phenyl-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]acetic acid;N-[(1S)-1-phenylpropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-phenylpropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 1808.38 g/mol, XLogP of 25.09, 22 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;methyl (2S)-2-phenyl-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]acetate;(2S)-2-phenyl-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]acetic acid;N-[(1S)-1-phenylpropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;N-[(1R)-1-phenylpropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 161197786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).