2-[(4-chlorophenyl)carbamoylamino]-6-[3-[2-(isoquinolin-4-ylmethyl)-1H-imidazol-5-yl]propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

C31H30ClN7O2S — CID 118318286

About 2-[(4-chlorophenyl)carbamoylamino]-6-[3-[2-(isoquinolin-4-ylmethyl)-1H-imidazol-5-yl]propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

2-[(4-chlorophenyl)carbamoylamino]-6-[3-[2-(isoquinolin-4-ylmethyl)-1H-imidazol-5-yl]propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 118318286) has the molecular formula C31H30ClN7O2S and a molecular weight of 600.15 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)carbamoylamino]-6-[3-[2-(isoquinolin-4-ylmethyl)-1H-imidazol-5-yl]propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)carbamoylamino]-6-[3-[2-(isoquinolin-4-ylmethyl)-1H-imidazol-5-yl]propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• PubChem CID: 118318286
• Molecular Formula: C31H30ClN7O2S
• Molecular Weight: 600.15 g/mol
• Exact Mass: 599.19
• IUPAC Name: 2-[(4-chlorophenyl)carbamoylamino]-6-[3-[2-(isoquinolin-4-ylmethyl)-1H-imidazol-5-yl]propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• SMILES: NC(=O)c1c(NC(=O)Nc2ccc(Cl)cc2)sc2c1CCN(CCCc1cnc(Cc3cncc4ccccc34)[nH]1)C2
• InChI: InChI=1S/C31H30ClN7O2S/c32-21-7-9-22(10-8-21)37-31(41)38-30-28(29(33)40)25-11-13-39(18-26(25)42-30)12-3-5-23-17-35-27(36-23)14-20-16-34-15-19-4-1-2-6-24(19)20/h1-2,4,6-10,15-17H,3,5,11-14,18H2,(H2,33,40)(H,35,36)(H2,37,38,41)
• InChIKey: MCXUSJOXPDLSSY-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 129.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.15
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)carbamoylamino]-6-[3-[2-(isoquinolin-4-ylmethyl)-1H-imidazol-5-yl]propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

The IUPAC name of 2-[(4-chlorophenyl)carbamoylamino]-6-[3-[2-(isoquinolin-4-ylmethyl)-1H-imidazol-5-yl]propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 118318286) is 2-[(4-chlorophenyl)carbamoylamino]-6-[3-[2-(isoquinolin-4-ylmethyl)-1H-imidazol-5-yl]propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

What is the SMILES notation for 2-[(4-chlorophenyl)carbamoylamino]-6-[3-[2-(isoquinolin-4-ylmethyl)-1H-imidazol-5-yl]propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

The canonical SMILES for 2-[(4-chlorophenyl)carbamoylamino]-6-[3-[2-(isoquinolin-4-ylmethyl)-1H-imidazol-5-yl]propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is NC(=O)c1c(NC(=O)Nc2ccc(Cl)cc2)sc2c1CCN(CCCc1cnc(Cc3cncc4ccccc34)[nH]1)C2.

What is the InChIKey of 2-[(4-chlorophenyl)carbamoylamino]-6-[3-[2-(isoquinolin-4-ylmethyl)-1H-imidazol-5-yl]propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

The InChIKey is MCXUSJOXPDLSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN7O2S/c32-21-7-9-22(10-8-21)37-31(41)38-30-28(29(33)40)25-11-13-39(18-26(25)42-30)12-3-5-23-17-35-27(36-23)14-20-16-34-15-19-4-1-2-6-24(19)20/h1-2,4,6-10,15-17H,3,5,11-14,18H2,(H2,33,40)(H,35,36)(H2,37,38,41).

What are the key properties of 2-[(4-chlorophenyl)carbamoylamino]-6-[3-[2-(isoquinolin-4-ylmethyl)-1H-imidazol-5-yl]propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

2-[(4-chlorophenyl)carbamoylamino]-6-[3-[2-(isoquinolin-4-ylmethyl)-1H-imidazol-5-yl]propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 600.15 g/mol, XLogP of 6.00, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)carbamoylamino]-6-[3-[2-(isoquinolin-4-ylmethyl)-1H-imidazol-5-yl]propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 118318286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).