(2S)-1-[2-(3-chloroanilino)acetyl]pyrrolidine-2-carboxamide;(1S)-N-cyclopropylsulfonyl-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxamide;6-methoxy-5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-2H-isoquinolin-1-one

C42H53ClN6O7S2 — CID 143897972

About (2S)-1-[2-(3-chloroanilino)acetyl]pyrrolidine-2-carboxamide;(1S)-N-cyclopropylsulfonyl-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxamide;6-methoxy-5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-2H-isoquinolin-1-one

(2S)-1-[2-(3-chloroanilino)acetyl]pyrrolidine-2-carboxamide;(1S)-N-cyclopropylsulfonyl-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxamide;6-methoxy-5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-2H-isoquinolin-1-one (PubChem CID 143897972) has the molecular formula C42H53ClN6O7S2 and a molecular weight of 853.51 g/mol. Its IUPAC name is (2S)-1-[2-(3-chloroanilino)acetyl]pyrrolidine-2-carboxamide;(1S)-N-cyclopropylsulfonyl-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxamide;6-methoxy-5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: (2S)-1-[2-(3-chloroanilino)acetyl]pyrrolidine-2-carboxamide;(1S)-N-cyclopropylsulfonyl-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxamide;6-methoxy-5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-2H-isoquinolin-1-one
• PubChem CID: 143897972
• Molecular Formula: C42H53ClN6O7S2
• Molecular Weight: 853.51 g/mol
• Exact Mass: 852.31
• IUPAC Name: (2S)-1-[2-(3-chloroanilino)acetyl]pyrrolidine-2-carboxamide;(1S)-N-cyclopropylsulfonyl-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxamide;6-methoxy-5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-2H-isoquinolin-1-one
• SMILES: CCCCC/C=C\C1C[C@@H]1C(=O)NS(=O)(=O)C1CC1.COc1ccc2c(=O)[nH]c(-c3nc(C)cs3)cc2c1C.NC(=O)[C@@H]1CCCN1C(=O)CNc1cccc(Cl)c1
• InChI: InChI=1S/C15H14N2O2S.C14H23NO3S.C13H16ClN3O2/c1-8-7-20-15(16-8)12-6-11-9(2)13(19-3)5-4-10(11)14(18)17-12;1-2-3-4-5-6-7-11-10-13(11)14(16)15-19(17,18)12-8-9-12;14-9-3-1-4-10(7-9)16-8-12(18)17-6-2-5-11(17)13(15)19/h4-7H,1-3H3,(H,17,18);6-7,11-13H,2-5,8-10H2,1H3,(H,15,16);1,3-4,7,11,16H,2,5-6,8H2,(H2,15,19)/b;7-6-;/t;11?,13-;11-/m.00/s1
• InChIKey: WGADFKASPQAZRH-JJYZHERCSA-N
• XLogP: 6.87
• TPSA: 193.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.51
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(3-chloroanilino)acetyl]pyrrolidine-2-carboxamide;(1S)-N-cyclopropylsulfonyl-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxamide;6-methoxy-5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-2H-isoquinolin-1-one?

The IUPAC name of (2S)-1-[2-(3-chloroanilino)acetyl]pyrrolidine-2-carboxamide;(1S)-N-cyclopropylsulfonyl-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxamide;6-methoxy-5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-2H-isoquinolin-1-one (CID 143897972) is (2S)-1-[2-(3-chloroanilino)acetyl]pyrrolidine-2-carboxamide;(1S)-N-cyclopropylsulfonyl-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxamide;6-methoxy-5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-2H-isoquinolin-1-one.

What is the SMILES notation for (2S)-1-[2-(3-chloroanilino)acetyl]pyrrolidine-2-carboxamide;(1S)-N-cyclopropylsulfonyl-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxamide;6-methoxy-5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-2H-isoquinolin-1-one?

The canonical SMILES for (2S)-1-[2-(3-chloroanilino)acetyl]pyrrolidine-2-carboxamide;(1S)-N-cyclopropylsulfonyl-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxamide;6-methoxy-5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-2H-isoquinolin-1-one is CCCCC/C=C\C1C[C@@H]1C(=O)NS(=O)(=O)C1CC1.COc1ccc2c(=O)[nH]c(-c3nc(C)cs3)cc2c1C.NC(=O)[C@@H]1CCCN1C(=O)CNc1cccc(Cl)c1.

What is the InChIKey of (2S)-1-[2-(3-chloroanilino)acetyl]pyrrolidine-2-carboxamide;(1S)-N-cyclopropylsulfonyl-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxamide;6-methoxy-5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-2H-isoquinolin-1-one?

The InChIKey is WGADFKASPQAZRH-JJYZHERCSA-N. The full InChI is InChI=1S/C15H14N2O2S.C14H23NO3S.C13H16ClN3O2/c1-8-7-20-15(16-8)12-6-11-9(2)13(19-3)5-4-10(11)14(18)17-12;1-2-3-4-5-6-7-11-10-13(11)14(16)15-19(17,18)12-8-9-12;14-9-3-1-4-10(7-9)16-8-12(18)17-6-2-5-11(17)13(15)19/h4-7H,1-3H3,(H,17,18);6-7,11-13H,2-5,8-10H2,1H3,(H,15,16);1,3-4,7,11,16H,2,5-6,8H2,(H2,15,19)/b;7-6-;/t;11?,13-;11-/m.00/s1.

What are the key properties of (2S)-1-[2-(3-chloroanilino)acetyl]pyrrolidine-2-carboxamide;(1S)-N-cyclopropylsulfonyl-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxamide;6-methoxy-5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-2H-isoquinolin-1-one?

(2S)-1-[2-(3-chloroanilino)acetyl]pyrrolidine-2-carboxamide;(1S)-N-cyclopropylsulfonyl-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxamide;6-methoxy-5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-2H-isoquinolin-1-one has a molecular weight of 853.51 g/mol, XLogP of 6.87, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-(3-chloroanilino)acetyl]pyrrolidine-2-carboxamide;(1S)-N-cyclopropylsulfonyl-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxamide;6-methoxy-5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-2H-isoquinolin-1-one is sourced from PubChem (CID 143897972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).