2,3,4,5-tetrachloro-6-[[3-[1-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid

C29H26Cl4N2O6S2 — CID 18897767

About 2,3,4,5-tetrachloro-6-[[3-[1-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid

2,3,4,5-tetrachloro-6-[[3-[1-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 18897767) has the molecular formula C29H26Cl4N2O6S2 and a molecular weight of 704.48 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-[[3-[1-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2,3,4,5-tetrachloro-6-[[3-[1-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
• PubChem CID: 18897767
• Molecular Formula: C29H26Cl4N2O6S2
• Molecular Weight: 704.48 g/mol
• Exact Mass: 702.00
• IUPAC Name: 2,3,4,5-tetrachloro-6-[[3-[1-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
• SMILES: CCC(Sc1cccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)c1)C(=O)Nc1sc2c(c1C(=O)OC)CCC(C)C2
• InChI: InChI=1S/C29H26Cl4N2O6S2/c1-4-16(25(36)35-27-18(29(40)41-3)15-9-8-12(2)10-17(15)43-27)42-14-7-5-6-13(11-14)34-26(37)19-20(28(38)39)22(31)24(33)23(32)21(19)30/h5-7,11-12,16H,4,8-10H2,1-3H3,(H,34,37)(H,35,36)(H,38,39)
• InChIKey: WHOXCYLNRMVSDJ-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 121.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.48
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrachloro-6-[[3-[1-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?

The IUPAC name of 2,3,4,5-tetrachloro-6-[[3-[1-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (CID 18897767) is 2,3,4,5-tetrachloro-6-[[3-[1-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.

What is the SMILES notation for 2,3,4,5-tetrachloro-6-[[3-[1-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?

The canonical SMILES for 2,3,4,5-tetrachloro-6-[[3-[1-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is CCC(Sc1cccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)c1)C(=O)Nc1sc2c(c1C(=O)OC)CCC(C)C2.

What is the InChIKey of 2,3,4,5-tetrachloro-6-[[3-[1-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?

The InChIKey is WHOXCYLNRMVSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl4N2O6S2/c1-4-16(25(36)35-27-18(29(40)41-3)15-9-8-12(2)10-17(15)43-27)42-14-7-5-6-13(11-14)34-26(37)19-20(28(38)39)22(31)24(33)23(32)21(19)30/h5-7,11-12,16H,4,8-10H2,1-3H3,(H,34,37)(H,35,36)(H,38,39).

What are the key properties of 2,3,4,5-tetrachloro-6-[[3-[1-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?

2,3,4,5-tetrachloro-6-[[3-[1-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 704.48 g/mol, XLogP of 8.73, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5-tetrachloro-6-[[3-[1-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18897767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).