N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]-5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-carboxamide

C43H36F4N6O4S2 — CID 58601675

About N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]-5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-carboxamide

N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]-5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-carboxamide (PubChem CID 58601675) has the molecular formula C43H36F4N6O4S2 and a molecular weight of 840.93 g/mol. Its IUPAC name is N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]-5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]-5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-carboxamide
• PubChem CID: 58601675
• Molecular Formula: C43H36F4N6O4S2
• Molecular Weight: 840.93 g/mol
• Exact Mass: 840.22
• IUPAC Name: N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]-5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-carboxamide
• SMILES: CCOc1ccc(-n2c(C(CCNC(=O)c3ccc(-c4csc(C)n4)s3)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C43H36F4N6O4S2/c1-3-57-30-13-11-29(12-14-30)53-40(51-34-9-5-4-8-31(34)42(53)56)36(18-20-49-41(55)38-17-16-37(59-38)35-25-58-26(2)50-35)52(24-28-7-6-19-48-23-28)39(54)22-27-10-15-32(33(44)21-27)43(45,46)47/h4-17,19,21,23,25,36H,3,18,20,22,24H2,1-2H3,(H,49,55)
• InChIKey: SCHGZEKEWDGKAD-UHFFFAOYSA-N
• XLogP: 8.96
• TPSA: 119.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.93
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]-5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-carboxamide?

The IUPAC name of N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]-5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-carboxamide (CID 58601675) is N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]-5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-carboxamide.

What is the SMILES notation for N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]-5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-carboxamide?

The canonical SMILES for N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]-5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-carboxamide is CCOc1ccc(-n2c(C(CCNC(=O)c3ccc(-c4csc(C)n4)s3)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.

What is the InChIKey of N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]-5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-carboxamide?

The InChIKey is SCHGZEKEWDGKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36F4N6O4S2/c1-3-57-30-13-11-29(12-14-30)53-40(51-34-9-5-4-8-31(34)42(53)56)36(18-20-49-41(55)38-17-16-37(59-38)35-25-58-26(2)50-35)52(24-28-7-6-19-48-23-28)39(54)22-27-10-15-32(33(44)21-27)43(45,46)47/h4-17,19,21,23,25,36H,3,18,20,22,24H2,1-2H3,(H,49,55).

What are the key properties of N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]-5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-carboxamide?

N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]-5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-carboxamide has a molecular weight of 840.93 g/mol, XLogP of 8.96, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]-5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 58601675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).