N-(cyclopropylmethyl)-N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]thiophene-2-carboxamide

C27H30N2O3S2 — CID 93168622

About N-(cyclopropylmethyl)-N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]thiophene-2-carboxamide

N-(cyclopropylmethyl)-N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 93168622) has the molecular formula C27H30N2O3S2 and a molecular weight of 494.68 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-(cyclopropylmethyl)-N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]thiophene-2-carboxamide
• PubChem CID: 93168622
• Molecular Formula: C27H30N2O3S2
• Molecular Weight: 494.68 g/mol
• Exact Mass: 494.17
• IUPAC Name: N-(cyclopropylmethyl)-N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]thiophene-2-carboxamide
• SMILES: Cc1ccc(OC[C@@H]2c3ccsc3CCN2C(=O)CN(CC2CC2)C(=O)c2cccs2)c(C)c1
• InChI: InChI=1S/C27H30N2O3S2/c1-18-5-8-23(19(2)14-18)32-17-22-21-10-13-34-24(21)9-11-29(22)26(30)16-28(15-20-6-7-20)27(31)25-4-3-12-33-25/h3-5,8,10,12-14,20,22H,6-7,9,11,15-17H2,1-2H3/t22-/m1/s1
• InChIKey: KBEZGYPVGOACMK-JOCHJYFZSA-N
• XLogP: 5.48
• TPSA: 49.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.68
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(cyclopropylmethyl)-N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]thiophene-2-carboxamide (CID 93168622) is N-(cyclopropylmethyl)-N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]thiophene-2-carboxamide.

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

The canonical SMILES for N-(cyclopropylmethyl)-N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]thiophene-2-carboxamide is Cc1ccc(OC[C@@H]2c3ccsc3CCN2C(=O)CN(CC2CC2)C(=O)c2cccs2)c(C)c1.

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

The InChIKey is KBEZGYPVGOACMK-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H30N2O3S2/c1-18-5-8-23(19(2)14-18)32-17-22-21-10-13-34-24(21)9-11-29(22)26(30)16-28(15-20-6-7-20)27(31)25-4-3-12-33-25/h3-5,8,10,12-14,20,22H,6-7,9,11,15-17H2,1-2H3/t22-/m1/s1.

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

N-(cyclopropylmethyl)-N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 494.68 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclopropylmethyl)-N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 93168622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).