5-ethynyl-N-[(1R,3S)-3-(8-oxo-2-pyridin-2-yl-7H-imidazo[4,5-g]quinazolin-3-yl)cyclohexyl]thiophene-2-carboxamide;1-[1-[(1R,3S)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-methyl-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;bis(1-[6-methyl-1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);5-methyl-N-[(1R,3S)-3-(8-oxo-2-pyridin-2-yl-7H-imidazo[4,5-g]quinazolin-3-yl)cyclohexyl]thiophene-2-carboxamide

C141H137N21O10S5 — CID 167593673

About 5-ethynyl-N-[(1R,3S)-3-(8-oxo-2-pyridin-2-yl-7H-imidazo[4,5-g]quinazolin-3-yl)cyclohexyl]thiophene-2-carboxamide;1-[1-[(1R,3S)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-methyl-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;bis(1-[6-methyl-1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);5-methyl-N-[(1R,3S)-3-(8-oxo-2-pyridin-2-yl-7H-imidazo[4,5-g]quinazolin-3-yl)cyclohexyl]thiophene-2-carboxamide

5-ethynyl-N-[(1R,3S)-3-(8-oxo-2-pyridin-2-yl-7H-imidazo[4,5-g]quinazolin-3-yl)cyclohexyl]thiophene-2-carboxamide;1-[1-[(1R,3S)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-methyl-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;bis(1-[6-methyl-1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);5-methyl-N-[(1R,3S)-3-(8-oxo-2-pyridin-2-yl-7H-imidazo[4,5-g]quinazolin-3-yl)cyclohexyl]thiophene-2-carboxamide (PubChem CID 167593673) has the molecular formula C141H137N21O10S5 and a molecular weight of 2446.12 g/mol. Its IUPAC name is 5-ethynyl-N-[(1R,3S)-3-(8-oxo-2-pyridin-2-yl-7H-imidazo[4,5-g]quinazolin-3-yl)cyclohexyl]thiophene-2-carboxamide;1-[1-[(1R,3S)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-methyl-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;bis(1-[6-methyl-1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);5-methyl-N-[(1R,3S)-3-(8-oxo-2-pyridin-2-yl-7H-imidazo[4,5-g]quinazolin-3-yl)cyclohexyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-ethynyl-N-[(1R,3S)-3-(8-oxo-2-pyridin-2-yl-7H-imidazo[4,5-g]quinazolin-3-yl)cyclohexyl]thiophene-2-carboxamide;1-[1-[(1R,3S)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-methyl-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;bis(1-[6-methyl-1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);5-methyl-N-[(1R,3S)-3-(8-oxo-2-pyridin-2-yl-7H-imidazo[4,5-g]quinazolin-3-yl)cyclohexyl]thiophene-2-carboxamide
• PubChem CID: 167593673
• Molecular Formula: C141H137N21O10S5
• Molecular Weight: 2446.12 g/mol
• Exact Mass: 2443.95
• IUPAC Name: 5-ethynyl-N-[(1R,3S)-3-(8-oxo-2-pyridin-2-yl-7H-imidazo[4,5-g]quinazolin-3-yl)cyclohexyl]thiophene-2-carboxamide;1-[1-[(1R,3S)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-methyl-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;bis(1-[6-methyl-1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);5-methyl-N-[(1R,3S)-3-(8-oxo-2-pyridin-2-yl-7H-imidazo[4,5-g]quinazolin-3-yl)cyclohexyl]thiophene-2-carboxamide
• SMILES: C#Cc1ccc(C(=O)C[C@H]2CCC[C@@H](n3c(-c4ccccn4)nc4cc(C(=O)CC)c(C)cc43)C2)s1.C#Cc1ccc(C(=O)N[C@@H]2CCC[C@H](n3c(-c4ccccn4)nc4cc5c(=O)[nH]cnc5cc43)C2)s1.CCC(=O)c1cc2nc(-c3ccccn3)n([C@@H]3CCC[C@H](CC(=O)c4ccc(C)s4)C3)c2cc1C.CCC(=O)c1cc2nc(-c3ccccn3)n([C@@H]3CCC[C@H](CC(=O)c4ccc(C)s4)C3)c2cc1C.Cc1ccc(C(=O)N[C@@H]2CCC[C@H](n3c(-c4ccccn4)nc4cc5c(=O)[nH]cnc5cc43)C2)s1
• InChI: InChI=1S/C30H29N3O2S.2C29H31N3O2S.C27H22N6O2S.C26H24N6O2S/c1-4-22-12-13-29(36-22)28(35)17-20-9-8-10-21(16-20)33-26-15-19(3)23(27(34)5-2)18-25(26)32-30(33)24-11-6-7-14-31-24;2*1-4-26(33)22-17-24-25(14-18(22)2)32(29(31-24)23-10-5-6-13-30-23)21-9-7-8-20(15-21)16-27(34)28-12-11-19(3)35-28;1-2-18-9-10-24(36-18)27(35)31-16-6-5-7-17(12-16)33-23-14-21-19(26(34)30-15-29-21)13-22(23)32-25(33)20-8-3-4-11-28-20;1-15-8-9-23(35-15)26(34)30-16-5-4-6-17(11-16)32-22-13-20-18(25(33)29-14-28-20)12-21(22)31-24(32)19-7-2-3-10-27-19/h1,6-7,11-15,18,20-21H,5,8-10,16-17H2,2-3H3;2*5-6,10-14,17,20-21H,4,7-9,15-16H2,1-3H3;1,3-4,8-11,13-17H,5-7,12H2,(H,31,35)(H,29,30,34);2-3,7-10,12-14,16-17H,4-6,11H2,1H3,(H,30,34)(H,28,29,33)/t3*20-,21+;2*16-,17+/m00011/s1
• InChIKey: ITFOTUUDNOAECM-CIGJCSRKSA-N
• XLogP: 30.70
• TPSA: 405.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 29
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2446.12
LogP ≤ 5	30.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-N-[(1R,3S)-3-(8-oxo-2-pyridin-2-yl-7H-imidazo[4,5-g]quinazolin-3-yl)cyclohexyl]thiophene-2-carboxamide;1-[1-[(1R,3S)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-methyl-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;bis(1-[6-methyl-1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);5-methyl-N-[(1R,3S)-3-(8-oxo-2-pyridin-2-yl-7H-imidazo[4,5-g]quinazolin-3-yl)cyclohexyl]thiophene-2-carboxamide?

The IUPAC name of 5-ethynyl-N-[(1R,3S)-3-(8-oxo-2-pyridin-2-yl-7H-imidazo[4,5-g]quinazolin-3-yl)cyclohexyl]thiophene-2-carboxamide;1-[1-[(1R,3S)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-methyl-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;bis(1-[6-methyl-1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);5-methyl-N-[(1R,3S)-3-(8-oxo-2-pyridin-2-yl-7H-imidazo[4,5-g]quinazolin-3-yl)cyclohexyl]thiophene-2-carboxamide (CID 167593673) is 5-ethynyl-N-[(1R,3S)-3-(8-oxo-2-pyridin-2-yl-7H-imidazo[4,5-g]quinazolin-3-yl)cyclohexyl]thiophene-2-carboxamide;1-[1-[(1R,3S)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-methyl-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;bis(1-[6-methyl-1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);5-methyl-N-[(1R,3S)-3-(8-oxo-2-pyridin-2-yl-7H-imidazo[4,5-g]quinazolin-3-yl)cyclohexyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-ethynyl-N-[(1R,3S)-3-(8-oxo-2-pyridin-2-yl-7H-imidazo[4,5-g]quinazolin-3-yl)cyclohexyl]thiophene-2-carboxamide;1-[1-[(1R,3S)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-methyl-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;bis(1-[6-methyl-1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);5-methyl-N-[(1R,3S)-3-(8-oxo-2-pyridin-2-yl-7H-imidazo[4,5-g]quinazolin-3-yl)cyclohexyl]thiophene-2-carboxamide?

The canonical SMILES for 5-ethynyl-N-[(1R,3S)-3-(8-oxo-2-pyridin-2-yl-7H-imidazo[4,5-g]quinazolin-3-yl)cyclohexyl]thiophene-2-carboxamide;1-[1-[(1R,3S)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-methyl-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;bis(1-[6-methyl-1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);5-methyl-N-[(1R,3S)-3-(8-oxo-2-pyridin-2-yl-7H-imidazo[4,5-g]quinazolin-3-yl)cyclohexyl]thiophene-2-carboxamide is C#Cc1ccc(C(=O)C[C@H]2CCC[C@@H](n3c(-c4ccccn4)nc4cc(C(=O)CC)c(C)cc43)C2)s1.C#Cc1ccc(C(=O)N[C@@H]2CCC[C@H](n3c(-c4ccccn4)nc4cc5c(=O)[nH]cnc5cc43)C2)s1.CCC(=O)c1cc2nc(-c3ccccn3)n([C@@H]3CCC[C@H](CC(=O)c4ccc(C)s4)C3)c2cc1C.CCC(=O)c1cc2nc(-c3ccccn3)n([C@@H]3CCC[C@H](CC(=O)c4ccc(C)s4)C3)c2cc1C.Cc1ccc(C(=O)N[C@@H]2CCC[C@H](n3c(-c4ccccn4)nc4cc5c(=O)[nH]cnc5cc43)C2)s1.

What is the InChIKey of 5-ethynyl-N-[(1R,3S)-3-(8-oxo-2-pyridin-2-yl-7H-imidazo[4,5-g]quinazolin-3-yl)cyclohexyl]thiophene-2-carboxamide;1-[1-[(1R,3S)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-methyl-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;bis(1-[6-methyl-1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);5-methyl-N-[(1R,3S)-3-(8-oxo-2-pyridin-2-yl-7H-imidazo[4,5-g]quinazolin-3-yl)cyclohexyl]thiophene-2-carboxamide?

The InChIKey is ITFOTUUDNOAECM-CIGJCSRKSA-N. The full InChI is InChI=1S/C30H29N3O2S.2C29H31N3O2S.C27H22N6O2S.C26H24N6O2S/c1-4-22-12-13-29(36-22)28(35)17-20-9-8-10-21(16-20)33-26-15-19(3)23(27(34)5-2)18-25(26)32-30(33)24-11-6-7-14-31-24;2*1-4-26(33)22-17-24-25(14-18(22)2)32(29(31-24)23-10-5-6-13-30-23)21-9-7-8-20(15-21)16-27(34)28-12-11-19(3)35-28;1-2-18-9-10-24(36-18)27(35)31-16-6-5-7-17(12-16)33-23-14-21-19(26(34)30-15-29-21)13-22(23)32-25(33)20-8-3-4-11-28-20;1-15-8-9-23(35-15)26(34)30-16-5-4-6-17(11-16)32-22-13-20-18(25(33)29-14-28-20)12-21(22)31-24(32)19-7-2-3-10-27-19/h1,6-7,11-15,18,20-21H,5,8-10,16-17H2,2-3H3;2*5-6,10-14,17,20-21H,4,7-9,15-16H2,1-3H3;1,3-4,8-11,13-17H,5-7,12H2,(H,31,35)(H,29,30,34);2-3,7-10,12-14,16-17H,4-6,11H2,1H3,(H,30,34)(H,28,29,33)/t3*20-,21+;2*16-,17+/m00011/s1.

What are the key properties of 5-ethynyl-N-[(1R,3S)-3-(8-oxo-2-pyridin-2-yl-7H-imidazo[4,5-g]quinazolin-3-yl)cyclohexyl]thiophene-2-carboxamide;1-[1-[(1R,3S)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-methyl-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;bis(1-[6-methyl-1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);5-methyl-N-[(1R,3S)-3-(8-oxo-2-pyridin-2-yl-7H-imidazo[4,5-g]quinazolin-3-yl)cyclohexyl]thiophene-2-carboxamide?

5-ethynyl-N-[(1R,3S)-3-(8-oxo-2-pyridin-2-yl-7H-imidazo[4,5-g]quinazolin-3-yl)cyclohexyl]thiophene-2-carboxamide;1-[1-[(1R,3S)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-methyl-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;bis(1-[6-methyl-1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);5-methyl-N-[(1R,3S)-3-(8-oxo-2-pyridin-2-yl-7H-imidazo[4,5-g]quinazolin-3-yl)cyclohexyl]thiophene-2-carboxamide has a molecular weight of 2446.12 g/mol, XLogP of 30.70, 29 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-N-[(1R,3S)-3-(8-oxo-2-pyridin-2-yl-7H-imidazo[4,5-g]quinazolin-3-yl)cyclohexyl]thiophene-2-carboxamide;1-[1-[(1R,3S)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-methyl-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;bis(1-[6-methyl-1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one);5-methyl-N-[(1R,3S)-3-(8-oxo-2-pyridin-2-yl-7H-imidazo[4,5-g]quinazolin-3-yl)cyclohexyl]thiophene-2-carboxamide is sourced from PubChem (CID 167593673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).