7-[5-chloro-2-[2-[(6S)-6-[cyclopropyl(methyl)amino]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]-6-oxo-1H-pyridin-3-yl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid

C29H30ClN5O5S — CID 171568629

About 7-[5-chloro-2-[2-[(6S)-6-[cyclopropyl(methyl)amino]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]-6-oxo-1H-pyridin-3-yl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid

7-[5-chloro-2-[2-[(6S)-6-[cyclopropyl(methyl)amino]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]-6-oxo-1H-pyridin-3-yl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 171568629) has the molecular formula C29H30ClN5O5S and a molecular weight of 596.11 g/mol. Its IUPAC name is 7-[5-chloro-2-[2-[(6S)-6-[cyclopropyl(methyl)amino]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]-6-oxo-1H-pyridin-3-yl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[5-chloro-2-[2-[(6S)-6-[cyclopropyl(methyl)amino]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]-6-oxo-1H-pyridin-3-yl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 171568629
• Molecular Formula: C29H30ClN5O5S
• Molecular Weight: 596.11 g/mol
• Exact Mass: 595.17
• IUPAC Name: 7-[5-chloro-2-[2-[(6S)-6-[cyclopropyl(methyl)amino]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]-6-oxo-1H-pyridin-3-yl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
• SMILES: Cc1cc(-c2cc(Cl)c(=O)[nH]c2OCCn2c(C)nc3c(c2=O)C[C@@H](N(C)C2CC2)CC3)c2scc(C(=O)O)c2n1
• InChI: InChI=1S/C29H30ClN5O5S/c1-14-10-18(25-24(31-14)21(13-41-25)29(38)39)19-12-22(30)26(36)33-27(19)40-9-8-35-15(2)32-23-7-6-17(11-20(23)28(35)37)34(3)16-4-5-16/h10,12-13,16-17H,4-9,11H2,1-3H3,(H,33,36)(H,38,39)/t17-/m0/s1
• InChIKey: OVHNDHNYEQGRDF-KRWDZBQOSA-N
• XLogP: 4.21
• TPSA: 130.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.11
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 7-[5-chloro-2-[2-[(6S)-6-[cyclopropyl(methyl)amino]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]-6-oxo-1H-pyridin-3-yl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid (CID 171568629) is 7-[5-chloro-2-[2-[(6S)-6-[cyclopropyl(methyl)amino]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]-6-oxo-1H-pyridin-3-yl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid.

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

The canonical SMILES for 7-[5-chloro-2-[2-[(6S)-6-[cyclopropyl(methyl)amino]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]-6-oxo-1H-pyridin-3-yl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid is Cc1cc(-c2cc(Cl)c(=O)[nH]c2OCCn2c(C)nc3c(c2=O)C[C@@H](N(C)C2CC2)CC3)c2scc(C(=O)O)c2n1.

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

The InChIKey is OVHNDHNYEQGRDF-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H30ClN5O5S/c1-14-10-18(25-24(31-14)21(13-41-25)29(38)39)19-12-22(30)26(36)33-27(19)40-9-8-35-15(2)32-23-7-6-17(11-20(23)28(35)37)34(3)16-4-5-16/h10,12-13,16-17H,4-9,11H2,1-3H3,(H,33,36)(H,38,39)/t17-/m0/s1.

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

7-[5-chloro-2-[2-[(6S)-6-[cyclopropyl(methyl)amino]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]-6-oxo-1H-pyridin-3-yl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 596.11 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-chloro-2-[2-[(6S)-6-[cyclopropyl(methyl)amino]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]-6-oxo-1H-pyridin-3-yl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 171568629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).