2-chloro-N-[[2,5-dimethyl-1-[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylideneamino]pyridine-3-carboxamide

C28H26ClN5O2S — CID 3300926

About 2-chloro-N-[[2,5-dimethyl-1-[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylideneamino]pyridine-3-carboxamide

2-chloro-N-[[2,5-dimethyl-1-[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylideneamino]pyridine-3-carboxamide (PubChem CID 3300926) has the molecular formula C28H26ClN5O2S and a molecular weight of 532.07 g/mol. Its IUPAC name is 2-chloro-N-[[2,5-dimethyl-1-[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylideneamino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-[[2,5-dimethyl-1-[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylideneamino]pyridine-3-carboxamide
• PubChem CID: 3300926
• Molecular Formula: C28H26ClN5O2S
• Molecular Weight: 532.07 g/mol
• Exact Mass: 531.15
• IUPAC Name: 2-chloro-N-[[2,5-dimethyl-1-[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylideneamino]pyridine-3-carboxamide
• SMILES: Cc1cc(C=NNC(=O)c2cccnc2Cl)c(C)n1-c1sc2c(c1C(=O)Nc1ccccc1)CCCC2
• InChI: InChI=1S/C28H26ClN5O2S/c1-17-15-19(16-31-33-26(35)22-12-8-14-30-25(22)29)18(2)34(17)28-24(21-11-6-7-13-23(21)37-28)27(36)32-20-9-4-3-5-10-20/h3-5,8-10,12,14-16H,6-7,11,13H2,1-2H3,(H,32,36)(H,33,35)
• InChIKey: OHSSXCOLDPGEOL-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 88.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.07
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[2,5-dimethyl-1-[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylideneamino]pyridine-3-carboxamide?

The IUPAC name of 2-chloro-N-[[2,5-dimethyl-1-[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylideneamino]pyridine-3-carboxamide (CID 3300926) is 2-chloro-N-[[2,5-dimethyl-1-[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylideneamino]pyridine-3-carboxamide.

What is the SMILES notation for 2-chloro-N-[[2,5-dimethyl-1-[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylideneamino]pyridine-3-carboxamide?

The canonical SMILES for 2-chloro-N-[[2,5-dimethyl-1-[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylideneamino]pyridine-3-carboxamide is Cc1cc(C=NNC(=O)c2cccnc2Cl)c(C)n1-c1sc2c(c1C(=O)Nc1ccccc1)CCCC2.

What is the InChIKey of 2-chloro-N-[[2,5-dimethyl-1-[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylideneamino]pyridine-3-carboxamide?

The InChIKey is OHSSXCOLDPGEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN5O2S/c1-17-15-19(16-31-33-26(35)22-12-8-14-30-25(22)29)18(2)34(17)28-24(21-11-6-7-13-23(21)37-28)27(36)32-20-9-4-3-5-10-20/h3-5,8-10,12,14-16H,6-7,11,13H2,1-2H3,(H,32,36)(H,33,35).

What are the key properties of 2-chloro-N-[[2,5-dimethyl-1-[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylideneamino]pyridine-3-carboxamide?

2-chloro-N-[[2,5-dimethyl-1-[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylideneamino]pyridine-3-carboxamide has a molecular weight of 532.07 g/mol, XLogP of 6.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[[2,5-dimethyl-1-[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 3300926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).