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

C28H33N3O2S2 — CID 98637912

About (2R)-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-thiophen-2-ylacetyl)-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-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 98637912) has the molecular formula C28H33N3O2S2 and a molecular weight of 507.73 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-(2-thiophen-2-ylacetyl)-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-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
• PubChem CID: 98637912
• Molecular Formula: C28H33N3O2S2
• Molecular Weight: 507.73 g/mol
• Exact Mass: 507.20
• IUPAC Name: (2R)-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
• SMILES: Cc1ccccc1[C@H]1c2ccsc2CCN1[C@H](C)C(=O)N1CCCN(C(=O)Cc2cccs2)CC1
• InChI: InChI=1S/C28H33N3O2S2/c1-20-7-3-4-9-23(20)27-24-11-18-35-25(24)10-14-31(27)21(2)28(33)30-13-6-12-29(15-16-30)26(32)19-22-8-5-17-34-22/h3-5,7-9,11,17-18,21,27H,6,10,12-16,19H2,1-2H3/t21-,27+/m1/s1
• InChIKey: PPJXBHVERXQFAG-ZBLYBZFDSA-N
• XLogP: 4.76
• TPSA: 43.86 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.73
LogP ≤ 5	4.76
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-(2-thiophen-2-ylacetyl)-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-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one (CID 98637912) is (2R)-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-thiophen-2-ylacetyl)-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-(2-thiophen-2-ylacetyl)-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-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one is Cc1ccccc1[C@H]1c2ccsc2CCN1[C@H](C)C(=O)N1CCCN(C(=O)Cc2cccs2)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-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one?

The InChIKey is PPJXBHVERXQFAG-ZBLYBZFDSA-N. The full InChI is InChI=1S/C28H33N3O2S2/c1-20-7-3-4-9-23(20)27-24-11-18-35-25(24)10-14-31(27)21(2)28(33)30-13-6-12-29(15-16-30)26(32)19-22-8-5-17-34-22/h3-5,7-9,11,17-18,21,27H,6,10,12-16,19H2,1-2H3/t21-,27+/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-(2-thiophen-2-ylacetyl)-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-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 507.73 g/mol, XLogP of 4.76, 5 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-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 98637912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).