7-[5-chloro-2-[2-[(6S)-6-[(3R)-3-fluoropyrrolidin-1-yl]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid

C30H30ClFN4O4S — CID 171569093

About 7-[5-chloro-2-[2-[(6S)-6-[(3R)-3-fluoropyrrolidin-1-yl]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid

7-[5-chloro-2-[2-[(6S)-6-[(3R)-3-fluoropyrrolidin-1-yl]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 171569093) has the molecular formula C30H30ClFN4O4S and a molecular weight of 597.11 g/mol. Its IUPAC name is 7-[5-chloro-2-[2-[(6S)-6-[(3R)-3-fluoropyrrolidin-1-yl]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[5-chloro-2-[2-[(6S)-6-[(3R)-3-fluoropyrrolidin-1-yl]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 171569093
• Molecular Formula: C30H30ClFN4O4S
• Molecular Weight: 597.11 g/mol
• Exact Mass: 596.17
• IUPAC Name: 7-[5-chloro-2-[2-[(6S)-6-[(3R)-3-fluoropyrrolidin-1-yl]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
• SMILES: Cc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3c(c2=O)C[C@@H](N2CC[C@@H](F)C2)CC3)c2scc(C(=O)O)c2n1
• InChI: InChI=1S/C30H30ClFN4O4S/c1-16-11-22(28-27(33-16)24(15-41-28)30(38)39)21-12-18(31)3-6-26(21)40-10-9-36-17(2)34-25-5-4-20(13-23(25)29(36)37)35-8-7-19(32)14-35/h3,6,11-12,15,19-20H,4-5,7-10,13-14H2,1-2H3,(H,38,39)/t19-,20+/m1/s1
• InChIKey: KKLIEIKZULNKEN-UXHICEINSA-N
• XLogP: 5.47
• TPSA: 97.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.11
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-[2-[(6S)-6-[(3R)-3-fluoropyrrolidin-1-yl]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid?

The IUPAC name of 7-[5-chloro-2-[2-[(6S)-6-[(3R)-3-fluoropyrrolidin-1-yl]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid (CID 171569093) is 7-[5-chloro-2-[2-[(6S)-6-[(3R)-3-fluoropyrrolidin-1-yl]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid.

What is the SMILES notation for 7-[5-chloro-2-[2-[(6S)-6-[(3R)-3-fluoropyrrolidin-1-yl]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid?

The canonical SMILES for 7-[5-chloro-2-[2-[(6S)-6-[(3R)-3-fluoropyrrolidin-1-yl]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid is Cc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3c(c2=O)C[C@@H](N2CC[C@@H](F)C2)CC3)c2scc(C(=O)O)c2n1.

What is the InChIKey of 7-[5-chloro-2-[2-[(6S)-6-[(3R)-3-fluoropyrrolidin-1-yl]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid?

The InChIKey is KKLIEIKZULNKEN-UXHICEINSA-N. The full InChI is InChI=1S/C30H30ClFN4O4S/c1-16-11-22(28-27(33-16)24(15-41-28)30(38)39)21-12-18(31)3-6-26(21)40-10-9-36-17(2)34-25-5-4-20(13-23(25)29(36)37)35-8-7-19(32)14-35/h3,6,11-12,15,19-20H,4-5,7-10,13-14H2,1-2H3,(H,38,39)/t19-,20+/m1/s1.

What are the key properties of 7-[5-chloro-2-[2-[(6S)-6-[(3R)-3-fluoropyrrolidin-1-yl]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid?

7-[5-chloro-2-[2-[(6S)-6-[(3R)-3-fluoropyrrolidin-1-yl]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 597.11 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-chloro-2-[2-[(6S)-6-[(3R)-3-fluoropyrrolidin-1-yl]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 171569093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).