N-[(1S)-2-amino-1-[3-[(1-ethylpyrazole-3-carbonyl)amino]phenyl]ethyl]-6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carboxamide

C32H34N6O2S — CID 143292867

About N-[(1S)-2-amino-1-[3-[(1-ethylpyrazole-3-carbonyl)amino]phenyl]ethyl]-6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carboxamide

N-[(1S)-2-amino-1-[3-[(1-ethylpyrazole-3-carbonyl)amino]phenyl]ethyl]-6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carboxamide (PubChem CID 143292867) has the molecular formula C32H34N6O2S and a molecular weight of 566.73 g/mol. Its IUPAC name is N-[(1S)-2-amino-1-[3-[(1-ethylpyrazole-3-carbonyl)amino]phenyl]ethyl]-6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-amino-1-[3-[(1-ethylpyrazole-3-carbonyl)amino]phenyl]ethyl]-6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carboxamide
• PubChem CID: 143292867
• Molecular Formula: C32H34N6O2S
• Molecular Weight: 566.73 g/mol
• Exact Mass: 566.25
• IUPAC Name: N-[(1S)-2-amino-1-[3-[(1-ethylpyrazole-3-carbonyl)amino]phenyl]ethyl]-6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carboxamide
• SMILES: CCn1ccc(C(=O)Nc2cccc([C@@H](CN)NC(=O)c3cc4cc5cc(C6(C)CCCC6)ccc5nc4s3)c2)n1
• InChI: InChI=1S/C32H34N6O2S/c1-3-38-14-11-26(37-38)29(39)34-24-8-6-7-20(17-24)27(19-33)35-30(40)28-18-22-15-21-16-23(32(2)12-4-5-13-32)9-10-25(21)36-31(22)41-28/h6-11,14-18,27H,3-5,12-13,19,33H2,1-2H3,(H,34,39)(H,35,40)/t27-/m1/s1
• InChIKey: HGGZJAIRIGIPQY-HHHXNRCGSA-N
• XLogP: 6.18
• TPSA: 114.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.73
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-amino-1-[3-[(1-ethylpyrazole-3-carbonyl)amino]phenyl]ethyl]-6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carboxamide?

The IUPAC name of N-[(1S)-2-amino-1-[3-[(1-ethylpyrazole-3-carbonyl)amino]phenyl]ethyl]-6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carboxamide (CID 143292867) is N-[(1S)-2-amino-1-[3-[(1-ethylpyrazole-3-carbonyl)amino]phenyl]ethyl]-6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carboxamide.

What is the SMILES notation for N-[(1S)-2-amino-1-[3-[(1-ethylpyrazole-3-carbonyl)amino]phenyl]ethyl]-6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carboxamide?

The canonical SMILES for N-[(1S)-2-amino-1-[3-[(1-ethylpyrazole-3-carbonyl)amino]phenyl]ethyl]-6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carboxamide is CCn1ccc(C(=O)Nc2cccc([C@@H](CN)NC(=O)c3cc4cc5cc(C6(C)CCCC6)ccc5nc4s3)c2)n1.

What is the InChIKey of N-[(1S)-2-amino-1-[3-[(1-ethylpyrazole-3-carbonyl)amino]phenyl]ethyl]-6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carboxamide?

The InChIKey is HGGZJAIRIGIPQY-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H34N6O2S/c1-3-38-14-11-26(37-38)29(39)34-24-8-6-7-20(17-24)27(19-33)35-30(40)28-18-22-15-21-16-23(32(2)12-4-5-13-32)9-10-25(21)36-31(22)41-28/h6-11,14-18,27H,3-5,12-13,19,33H2,1-2H3,(H,34,39)(H,35,40)/t27-/m1/s1.

What are the key properties of N-[(1S)-2-amino-1-[3-[(1-ethylpyrazole-3-carbonyl)amino]phenyl]ethyl]-6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carboxamide?

N-[(1S)-2-amino-1-[3-[(1-ethylpyrazole-3-carbonyl)amino]phenyl]ethyl]-6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 566.73 g/mol, XLogP of 6.18, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-amino-1-[3-[(1-ethylpyrazole-3-carbonyl)amino]phenyl]ethyl]-6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 143292867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).