ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H20ClNO3S2 — CID 2853148

About ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2853148) has the molecular formula C21H20ClNO3S2 and a molecular weight of 433.98 g/mol. Its IUPAC name is ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 2853148
• Molecular Formula: C21H20ClNO3S2
• Molecular Weight: 433.98 g/mol
• Exact Mass: 433.06
• IUPAC Name: ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)c2sc3ccccc3c2Cl)sc2c1CCC(C)C2
• InChI: InChI=1S/C21H20ClNO3S2/c1-3-26-21(25)16-12-9-8-11(2)10-15(12)28-20(16)23-19(24)18-17(22)13-6-4-5-7-14(13)27-18/h4-7,11H,3,8-10H2,1-2H3,(H,23,24)
• InChIKey: GUBWRZJUEOANFC-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.98
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2853148) is ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2sc3ccccc3c2Cl)sc2c1CCC(C)C2.

What is the InChIKey of ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is GUBWRZJUEOANFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO3S2/c1-3-26-21(25)16-12-9-8-11(2)10-15(12)28-20(16)23-19(24)18-17(22)13-6-4-5-7-14(13)27-18/h4-7,11H,3,8-10H2,1-2H3,(H,23,24).

What are the key properties of ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 433.98 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2853148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).