(2R)-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one

C27H31N3O2S2 — CID 98637989

About (2R)-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one

(2R)-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 98637989) has the molecular formula C27H31N3O2S2 and a molecular weight of 493.70 g/mol. Its IUPAC name is (2R)-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

• Compound Name: (2R)-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
• PubChem CID: 98637989
• Molecular Formula: C27H31N3O2S2
• Molecular Weight: 493.70 g/mol
• Exact Mass: 493.19
• IUPAC Name: (2R)-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
• SMILES: Cc1ccccc1[C@H]1c2ccsc2CCN1[C@H](C)C(=O)N1CCCN(C(=O)c2cccs2)CC1
• InChI: InChI=1S/C27H31N3O2S2/c1-19-7-3-4-8-21(19)25-22-11-18-34-23(22)10-14-30(25)20(2)26(31)28-12-6-13-29(16-15-28)27(32)24-9-5-17-33-24/h3-5,7-9,11,17-18,20,25H,6,10,12-16H2,1-2H3/t20-,25+/m1/s1
• InChIKey: ODOBQRCAJJDHSK-NLFFAJNJSA-N
• XLogP: 4.83
• TPSA: 43.86 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.70
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one?

The IUPAC name of (2R)-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one (CID 98637989) is (2R)-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one.

What is the SMILES notation for (2R)-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one?

The canonical SMILES for (2R)-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one is Cc1ccccc1[C@H]1c2ccsc2CCN1[C@H](C)C(=O)N1CCCN(C(=O)c2cccs2)CC1.

What is the InChIKey of (2R)-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one?

The InChIKey is ODOBQRCAJJDHSK-NLFFAJNJSA-N. The full InChI is InChI=1S/C27H31N3O2S2/c1-19-7-3-4-8-21(19)25-22-11-18-34-23(22)10-14-30(25)20(2)26(31)28-12-6-13-29(16-15-28)27(32)24-9-5-17-33-24/h3-5,7-9,11,17-18,20,25H,6,10,12-16H2,1-2H3/t20-,25+/m1/s1.

What are the key properties of (2R)-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one?

(2R)-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 493.70 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 98637989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).