JSGCPWMOHCOCSC-UHFFFAOYSA-N

C₂₉H₃₁ClN₆O₃S — CID 118307334

About JSGCPWMOHCOCSC-UHFFFAOYSA-N

JSGCPWMOHCOCSC-UHFFFAOYSA-N (PubChem CID 118307334) has the molecular formula C₂₉H₃₁ClN₆O₃S and a molecular weight of 579.13 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)carbamoylamino]-6-[3-[3-(1H-indol-3-yl)propanoylamino]propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: JSGCPWMOHCOCSC-UHFFFAOYSA-N
• PubChem CID: 118307334
• Molecular Formula: C₂₉H₃₁ClN₆O₃S
• Molecular Weight: 579.13 g/mol
• Exact Mass: 578.19
• IUPAC Name: 2-[(4-chlorophenyl)carbamoylamino]-6-[3-[3-(1H-indol-3-yl)propanoylamino]propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• SMILES: NC(=O)c1c(NC(=O)Nc2ccc(Cl)cc2)sc2c1CCN(CCCNC(=O)CCc1c[nH]c3ccccc13)C2
• InChI: InChI=1S/C29H31ClN6O3S/c30-19-7-9-20(10-8-19)34-29(39)35-28-26(27(31)38)22-12-15-36(17-24(22)40-28)14-3-13-32-25(37)11-6-18-16-33-23-5-2-1-4-21(18)23/h1-2,4-5,7-10,16,33H,3,6,11-15,17H2,(H2,31,38)(H,32,37)(H2,34,35,39)
• InChIKey: JSGCPWMOHCOCSC-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 132.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.13
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of JSGCPWMOHCOCSC-UHFFFAOYSA-N?

The IUPAC name of JSGCPWMOHCOCSC-UHFFFAOYSA-N (CID 118307334) is 2-[(4-chlorophenyl)carbamoylamino]-6-[3-[3-(1H-indol-3-yl)propanoylamino]propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

What is the SMILES notation for JSGCPWMOHCOCSC-UHFFFAOYSA-N?

The canonical SMILES for JSGCPWMOHCOCSC-UHFFFAOYSA-N is NC(=O)c1c(NC(=O)Nc2ccc(Cl)cc2)sc2c1CCN(CCCNC(=O)CCc1c[nH]c3ccccc13)C2.

What is the InChIKey of JSGCPWMOHCOCSC-UHFFFAOYSA-N?

The InChIKey is JSGCPWMOHCOCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN6O3S/c30-19-7-9-20(10-8-19)34-29(39)35-28-26(27(31)38)22-12-15-36(17-24(22)40-28)14-3-13-32-25(37)11-6-18-16-33-23-5-2-1-4-21(18)23/h1-2,4-5,7-10,16,33H,3,6,11-15,17H2,(H2,31,38)(H,32,37)(H2,34,35,39).

What are the key properties of JSGCPWMOHCOCSC-UHFFFAOYSA-N?

JSGCPWMOHCOCSC-UHFFFAOYSA-N has a molecular weight of 579.13 g/mol, XLogP of 5.12, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for JSGCPWMOHCOCSC-UHFFFAOYSA-N is sourced from PubChem (CID 118307334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118307334 — identifiers, structure, computed properties (public domain)

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