3-cyclopentyl-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)propanamide

C28H30Cl2N2O3S — CID 3469830

About 3-cyclopentyl-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)propanamide

3-cyclopentyl-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)propanamide (PubChem CID 3469830) has the molecular formula C28H30Cl2N2O3S and a molecular weight of 545.53 g/mol. Its IUPAC name is 3-cyclopentyl-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 3-cyclopentyl-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)propanamide
• PubChem CID: 3469830
• Molecular Formula: C28H30Cl2N2O3S
• Molecular Weight: 545.53 g/mol
• Exact Mass: 544.14
• IUPAC Name: 3-cyclopentyl-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)propanamide
• SMILES: O=C(CCC1CCCC1)N(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1Cl)Cc1ccco1
• InChI: InChI=1S/C28H30Cl2N2O3S/c29-20-8-9-22(24(30)16-20)28-23-12-15-36-25(23)11-13-32(28)27(34)18-31(17-21-6-3-14-35-21)26(33)10-7-19-4-1-2-5-19/h3,6,8-9,12,14-16,19,28H,1-2,4-5,7,10-11,13,17-18H2
• InChIKey: BSHYAFDASXSPMY-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 53.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.53
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)propanamide?

The IUPAC name of 3-cyclopentyl-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)propanamide (CID 3469830) is 3-cyclopentyl-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)propanamide.

What is the SMILES notation for 3-cyclopentyl-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)propanamide?

The canonical SMILES for 3-cyclopentyl-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)propanamide is O=C(CCC1CCCC1)N(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1Cl)Cc1ccco1.

What is the InChIKey of 3-cyclopentyl-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)propanamide?

The InChIKey is BSHYAFDASXSPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N2O3S/c29-20-8-9-22(24(30)16-20)28-23-12-15-36-25(23)11-13-32(28)27(34)18-31(17-21-6-3-14-35-21)26(33)10-7-19-4-1-2-5-19/h3,6,8-9,12,14-16,19,28H,1-2,4-5,7,10-11,13,17-18H2.

What are the key properties of 3-cyclopentyl-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)propanamide?

3-cyclopentyl-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)propanamide has a molecular weight of 545.53 g/mol, XLogP of 7.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopentyl-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)propanamide is sourced from PubChem (CID 3469830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).