ethyl N-[6-methyl-2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate

C24H30N2O6S2 — CID 16838072

About ethyl N-[6-methyl-2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate

ethyl N-[6-methyl-2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate (PubChem CID 16838072) has the molecular formula C24H30N2O6S2 and a molecular weight of 506.65 g/mol. Its IUPAC name is ethyl N-[6-methyl-2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[6-methyl-2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
• PubChem CID: 16838072
• Molecular Formula: C24H30N2O6S2
• Molecular Weight: 506.65 g/mol
• Exact Mass: 506.15
• IUPAC Name: ethyl N-[6-methyl-2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
• SMILES: CCOC(=O)NC(=O)c1c(NC(=O)Cc2ccc(S(=O)(=O)C(C)C)cc2)sc2c1CCC(C)C2
• InChI: InChI=1S/C24H30N2O6S2/c1-5-32-24(29)26-22(28)21-18-11-6-15(4)12-19(18)33-23(21)25-20(27)13-16-7-9-17(10-8-16)34(30,31)14(2)3/h7-10,14-15H,5-6,11-13H2,1-4H3,(H,25,27)(H,26,28,29)
• InChIKey: KLLDFSBFLXMXLA-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 118.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.65
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-methyl-2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?

The IUPAC name of ethyl N-[6-methyl-2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate (CID 16838072) is ethyl N-[6-methyl-2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate.

What is the SMILES notation for ethyl N-[6-methyl-2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?

The canonical SMILES for ethyl N-[6-methyl-2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate is CCOC(=O)NC(=O)c1c(NC(=O)Cc2ccc(S(=O)(=O)C(C)C)cc2)sc2c1CCC(C)C2.

What is the InChIKey of ethyl N-[6-methyl-2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?

The InChIKey is KLLDFSBFLXMXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O6S2/c1-5-32-24(29)26-22(28)21-18-11-6-15(4)12-19(18)33-23(21)25-20(27)13-16-7-9-17(10-8-16)34(30,31)14(2)3/h7-10,14-15H,5-6,11-13H2,1-4H3,(H,25,27)(H,26,28,29).

What are the key properties of ethyl N-[6-methyl-2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?

ethyl N-[6-methyl-2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate has a molecular weight of 506.65 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[6-methyl-2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate is sourced from PubChem (CID 16838072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).