propyl 6-methyl-2-[[3-[(6-methyl-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C34H40N2O6S2 — CID 5115374

About propyl 6-methyl-2-[[3-[(6-methyl-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propyl 6-methyl-2-[[3-[(6-methyl-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 5115374) has the molecular formula C34H40N2O6S2 and a molecular weight of 636.84 g/mol. Its IUPAC name is propyl 6-methyl-2-[[3-[(6-methyl-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: propyl 6-methyl-2-[[3-[(6-methyl-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 5115374
• Molecular Formula: C34H40N2O6S2
• Molecular Weight: 636.84 g/mol
• Exact Mass: 636.23
• IUPAC Name: propyl 6-methyl-2-[[3-[(6-methyl-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCCOC(=O)c1c(NC(=O)c2cccc(C(=O)Nc3sc4c(c3C(=O)OCCC)CCC(C)C4)c2)sc2c1CCC(C)C2
• InChI: InChI=1S/C34H40N2O6S2/c1-5-14-41-33(39)27-23-12-10-19(3)16-25(23)43-31(27)35-29(37)21-8-7-9-22(18-21)30(38)36-32-28(34(40)42-15-6-2)24-13-11-20(4)17-26(24)44-32/h7-9,18-20H,5-6,10-17H2,1-4H3,(H,35,37)(H,36,38)
• InChIKey: LZJZJKJQGNFDKT-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 110.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.84
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propyl 6-methyl-2-[[3-[(6-methyl-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of propyl 6-methyl-2-[[3-[(6-methyl-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 5115374) is propyl 6-methyl-2-[[3-[(6-methyl-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for propyl 6-methyl-2-[[3-[(6-methyl-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for propyl 6-methyl-2-[[3-[(6-methyl-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCCOC(=O)c1c(NC(=O)c2cccc(C(=O)Nc3sc4c(c3C(=O)OCCC)CCC(C)C4)c2)sc2c1CCC(C)C2.

What is the InChIKey of propyl 6-methyl-2-[[3-[(6-methyl-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is LZJZJKJQGNFDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O6S2/c1-5-14-41-33(39)27-23-12-10-19(3)16-25(23)43-31(27)35-29(37)21-8-7-9-22(18-21)30(38)36-32-28(34(40)42-15-6-2)24-13-11-20(4)17-26(24)44-32/h7-9,18-20H,5-6,10-17H2,1-4H3,(H,35,37)(H,36,38).

What are the key properties of propyl 6-methyl-2-[[3-[(6-methyl-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

propyl 6-methyl-2-[[3-[(6-methyl-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 636.84 g/mol, XLogP of 7.70, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 6-methyl-2-[[3-[(6-methyl-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5115374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).