N-[3-(acetamidocarbamoyl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide

C29H33N5O5S2 — CID 4121610

About N-[3-(acetamidocarbamoyl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide

N-[3-(acetamidocarbamoyl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide (PubChem CID 4121610) has the molecular formula C29H33N5O5S2 and a molecular weight of 595.75 g/mol. Its IUPAC name is N-[3-(acetamidocarbamoyl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide.

Molecular Properties

• Compound Name: N-[3-(acetamidocarbamoyl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
• PubChem CID: 4121610
• Molecular Formula: C29H33N5O5S2
• Molecular Weight: 595.75 g/mol
• Exact Mass: 595.19
• IUPAC Name: N-[3-(acetamidocarbamoyl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
• SMILES: CC(=O)NNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2c1CCN(C(C)C)C2
• InChI: InChI=1S/C29H33N5O5S2/c1-18(2)33-16-14-23-25(17-33)40-29(26(23)28(37)32-31-19(3)35)30-27(36)21-10-12-22(13-11-21)41(38,39)34-15-6-8-20-7-4-5-9-24(20)34/h4-5,7,9-13,18H,6,8,14-17H2,1-3H3,(H,30,36)(H,31,35)(H,32,37)
• InChIKey: MVEKMCFWNVGKJM-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 127.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.75
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(acetamidocarbamoyl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide?

The IUPAC name of N-[3-(acetamidocarbamoyl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide (CID 4121610) is N-[3-(acetamidocarbamoyl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide.

What is the SMILES notation for N-[3-(acetamidocarbamoyl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide?

The canonical SMILES for N-[3-(acetamidocarbamoyl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide is CC(=O)NNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2c1CCN(C(C)C)C2.

What is the InChIKey of N-[3-(acetamidocarbamoyl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide?

The InChIKey is MVEKMCFWNVGKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O5S2/c1-18(2)33-16-14-23-25(17-33)40-29(26(23)28(37)32-31-19(3)35)30-27(36)21-10-12-22(13-11-21)41(38,39)34-15-6-8-20-7-4-5-9-24(20)34/h4-5,7,9-13,18H,6,8,14-17H2,1-3H3,(H,30,36)(H,31,35)(H,32,37).

What are the key properties of N-[3-(acetamidocarbamoyl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide?

N-[3-(acetamidocarbamoyl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide has a molecular weight of 595.75 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(acetamidocarbamoyl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide is sourced from PubChem (CID 4121610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).