N-butan-2-yl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]thiophene-2-carboxamide

C25H28N2O2S2 — CID 5238711

About N-butan-2-yl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]thiophene-2-carboxamide

N-butan-2-yl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 5238711) has the molecular formula C25H28N2O2S2 and a molecular weight of 452.65 g/mol. Its IUPAC name is N-butan-2-yl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-butan-2-yl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]thiophene-2-carboxamide
• PubChem CID: 5238711
• Molecular Formula: C25H28N2O2S2
• Molecular Weight: 452.65 g/mol
• Exact Mass: 452.16
• IUPAC Name: N-butan-2-yl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]thiophene-2-carboxamide
• SMILES: CCC(C)N(CC(=O)N1CCc2sccc2C1c1ccccc1C)C(=O)c1cccs1
• InChI: InChI=1S/C25H28N2O2S2/c1-4-18(3)27(25(29)22-10-7-14-30-22)16-23(28)26-13-11-21-20(12-15-31-21)24(26)19-9-6-5-8-17(19)2/h5-10,12,14-15,18,24H,4,11,13,16H2,1-3H3
• InChIKey: XMMBEMZEEXNXAU-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 40.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.65
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]thiophene-2-carboxamide?

The IUPAC name of N-butan-2-yl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]thiophene-2-carboxamide (CID 5238711) is N-butan-2-yl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]thiophene-2-carboxamide.

What is the SMILES notation for N-butan-2-yl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]thiophene-2-carboxamide?

The canonical SMILES for N-butan-2-yl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]thiophene-2-carboxamide is CCC(C)N(CC(=O)N1CCc2sccc2C1c1ccccc1C)C(=O)c1cccs1.

What is the InChIKey of N-butan-2-yl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]thiophene-2-carboxamide?

The InChIKey is XMMBEMZEEXNXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2S2/c1-4-18(3)27(25(29)22-10-7-14-30-22)16-23(28)26-13-11-21-20(12-15-31-21)24(26)19-9-6-5-8-17(19)2/h5-10,12,14-15,18,24H,4,11,13,16H2,1-3H3.

What are the key properties of N-butan-2-yl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]thiophene-2-carboxamide?

N-butan-2-yl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 452.65 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 5238711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).