4-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3-fluoro-5,6,7,8-tetrahydroquinolin-2-yl]piperazine-1-carboxylic acid

C23H25FN6O3S — CID 137481004

About 4-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3-fluoro-5,6,7,8-tetrahydroquinolin-2-yl]piperazine-1-carboxylic acid

4-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3-fluoro-5,6,7,8-tetrahydroquinolin-2-yl]piperazine-1-carboxylic acid (PubChem CID 137481004) has the molecular formula C23H25FN6O3S and a molecular weight of 484.56 g/mol. Its IUPAC name is 4-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3-fluoro-5,6,7,8-tetrahydroquinolin-2-yl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3-fluoro-5,6,7,8-tetrahydroquinolin-2-yl]piperazine-1-carboxylic acid
• PubChem CID: 137481004
• Molecular Formula: C23H25FN6O3S
• Molecular Weight: 484.56 g/mol
• Exact Mass: 484.17
• IUPAC Name: 4-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3-fluoro-5,6,7,8-tetrahydroquinolin-2-yl]piperazine-1-carboxylic acid
• SMILES: Cc1ccc2c(N)c(C(=O)N[C@H]3CCc4nc(N5CCN(C(=O)O)CC5)c(F)cc4C3)sc2n1
• InChI: InChI=1S/C23H25FN6O3S/c1-12-2-4-15-18(25)19(34-22(15)26-12)21(31)27-14-3-5-17-13(10-14)11-16(24)20(28-17)29-6-8-30(9-7-29)23(32)33/h2,4,11,14H,3,5-10,25H2,1H3,(H,27,31)(H,32,33)/t14-/m0/s1
• InChIKey: PLLBPEVXWGHFJP-AWEZNQCLSA-N
• XLogP: 2.81
• TPSA: 124.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.56
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3-fluoro-5,6,7,8-tetrahydroquinolin-2-yl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3-fluoro-5,6,7,8-tetrahydroquinolin-2-yl]piperazine-1-carboxylic acid (CID 137481004) is 4-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3-fluoro-5,6,7,8-tetrahydroquinolin-2-yl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3-fluoro-5,6,7,8-tetrahydroquinolin-2-yl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3-fluoro-5,6,7,8-tetrahydroquinolin-2-yl]piperazine-1-carboxylic acid is Cc1ccc2c(N)c(C(=O)N[C@H]3CCc4nc(N5CCN(C(=O)O)CC5)c(F)cc4C3)sc2n1.

What is the InChIKey of 4-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3-fluoro-5,6,7,8-tetrahydroquinolin-2-yl]piperazine-1-carboxylic acid?

The InChIKey is PLLBPEVXWGHFJP-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H25FN6O3S/c1-12-2-4-15-18(25)19(34-22(15)26-12)21(31)27-14-3-5-17-13(10-14)11-16(24)20(28-17)29-6-8-30(9-7-29)23(32)33/h2,4,11,14H,3,5-10,25H2,1H3,(H,27,31)(H,32,33)/t14-/m0/s1.

What are the key properties of 4-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3-fluoro-5,6,7,8-tetrahydroquinolin-2-yl]piperazine-1-carboxylic acid?

4-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3-fluoro-5,6,7,8-tetrahydroquinolin-2-yl]piperazine-1-carboxylic acid has a molecular weight of 484.56 g/mol, XLogP of 2.81, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6S)-6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3-fluoro-5,6,7,8-tetrahydroquinolin-2-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 137481004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).