N-[(1S)-2-amino-1-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]ethyl]-6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[[6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carbonyl]amino]ethyl]carbamate;1-methylpyrazole-3-carboxylic acid

C67H74N12O7S2 — CID 160684913

About N-[(1S)-2-amino-1-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]ethyl]-6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[[6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carbonyl]amino]ethyl]carbamate;1-methylpyrazole-3-carboxylic acid

N-[(1S)-2-amino-1-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]ethyl]-6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[[6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carbonyl]amino]ethyl]carbamate;1-methylpyrazole-3-carboxylic acid (PubChem CID 160684913) has the molecular formula C67H74N12O7S2 and a molecular weight of 1223.54 g/mol. Its IUPAC name is N-[(1S)-2-amino-1-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]ethyl]-6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[[6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carbonyl]amino]ethyl]carbamate;1-methylpyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: N-[(1S)-2-amino-1-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]ethyl]-6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[[6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carbonyl]amino]ethyl]carbamate;1-methylpyrazole-3-carboxylic acid
• PubChem CID: 160684913
• Molecular Formula: C67H74N12O7S2
• Molecular Weight: 1223.54 g/mol
• Exact Mass: 1222.52
• IUPAC Name: N-[(1S)-2-amino-1-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]ethyl]-6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[[6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carbonyl]amino]ethyl]carbamate;1-methylpyrazole-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NC[C@@H](NC(=O)c1cc2cc3cc(C4(C)CCCC4)ccc3nc2s1)c1cccc(N)c1.Cn1ccc(C(=O)Nc2cccc([C@@H](CN)NC(=O)c3cc4cc5cc(C6(C)CCCC6)ccc5nc4s3)c2)n1.Cn1ccc(C(=O)O)n1
• InChI: InChI=1S/C31H32N6O2S.C31H36N4O3S.C5H6N2O2/c1-31(11-3-4-12-31)22-8-9-24-20(15-22)14-21-17-27(40-30(21)35-24)29(39)34-26(18-32)19-6-5-7-23(16-19)33-28(38)25-10-13-37(2)36-25;1-30(2,3)38-29(37)33-18-25(19-8-7-9-23(32)16-19)34-27(36)26-17-21-14-20-15-22(31(4)12-5-6-13-31)10-11-24(20)35-28(21)39-26;1-7-3-2-4(6-7)5(8)9/h5-10,13-17,26H,3-4,11-12,18,32H2,1-2H3,(H,33,38)(H,34,39);7-11,14-17,25H,5-6,12-13,18,32H2,1-4H3,(H,33,37)(H,34,36);2-3H,1H3,(H,8,9)/t26-;25-;/m11./s1
• InChIKey: ROQBTXVHFGLARE-PYOBJYKHSA-N
• XLogP: 12.67
• TPSA: 276.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1223.54
LogP ≤ 5	12.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-amino-1-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]ethyl]-6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[[6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carbonyl]amino]ethyl]carbamate;1-methylpyrazole-3-carboxylic acid?

The IUPAC name of N-[(1S)-2-amino-1-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]ethyl]-6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[[6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carbonyl]amino]ethyl]carbamate;1-methylpyrazole-3-carboxylic acid (CID 160684913) is N-[(1S)-2-amino-1-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]ethyl]-6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[[6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carbonyl]amino]ethyl]carbamate;1-methylpyrazole-3-carboxylic acid.

What is the SMILES notation for N-[(1S)-2-amino-1-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]ethyl]-6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[[6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carbonyl]amino]ethyl]carbamate;1-methylpyrazole-3-carboxylic acid?

The canonical SMILES for N-[(1S)-2-amino-1-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]ethyl]-6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[[6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carbonyl]amino]ethyl]carbamate;1-methylpyrazole-3-carboxylic acid is CC(C)(C)OC(=O)NC[C@@H](NC(=O)c1cc2cc3cc(C4(C)CCCC4)ccc3nc2s1)c1cccc(N)c1.Cn1ccc(C(=O)Nc2cccc([C@@H](CN)NC(=O)c3cc4cc5cc(C6(C)CCCC6)ccc5nc4s3)c2)n1.Cn1ccc(C(=O)O)n1.

What is the InChIKey of N-[(1S)-2-amino-1-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]ethyl]-6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[[6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carbonyl]amino]ethyl]carbamate;1-methylpyrazole-3-carboxylic acid?

The InChIKey is ROQBTXVHFGLARE-PYOBJYKHSA-N. The full InChI is InChI=1S/C31H32N6O2S.C31H36N4O3S.C5H6N2O2/c1-31(11-3-4-12-31)22-8-9-24-20(15-22)14-21-17-27(40-30(21)35-24)29(39)34-26(18-32)19-6-5-7-23(16-19)33-28(38)25-10-13-37(2)36-25;1-30(2,3)38-29(37)33-18-25(19-8-7-9-23(32)16-19)34-27(36)26-17-21-14-20-15-22(31(4)12-5-6-13-31)10-11-24(20)35-28(21)39-26;1-7-3-2-4(6-7)5(8)9/h5-10,13-17,26H,3-4,11-12,18,32H2,1-2H3,(H,33,38)(H,34,39);7-11,14-17,25H,5-6,12-13,18,32H2,1-4H3,(H,33,37)(H,34,36);2-3H,1H3,(H,8,9)/t26-;25-;/m11./s1.

What are the key properties of N-[(1S)-2-amino-1-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]ethyl]-6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[[6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carbonyl]amino]ethyl]carbamate;1-methylpyrazole-3-carboxylic acid?

N-[(1S)-2-amino-1-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]ethyl]-6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[[6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carbonyl]amino]ethyl]carbamate;1-methylpyrazole-3-carboxylic acid has a molecular weight of 1223.54 g/mol, XLogP of 12.67, 14 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-amino-1-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]ethyl]-6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[[6-(1-methylcyclopentyl)thieno[2,3-b]quinoline-2-carbonyl]amino]ethyl]carbamate;1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 160684913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).