(6S)-2-[(3,5-dichloro-4-methoxybenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C22H24Cl2N2O5S2 — CID 6594190

About (6S)-2-[(3,5-dichloro-4-methoxybenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6S)-2-[(3,5-dichloro-4-methoxybenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 6594190) has the molecular formula C22H24Cl2N2O5S2 and a molecular weight of 531.48 g/mol. Its IUPAC name is (6S)-2-[(3,5-dichloro-4-methoxybenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6S)-2-[(3,5-dichloro-4-methoxybenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 6594190
• Molecular Formula: C22H24Cl2N2O5S2
• Molecular Weight: 531.48 g/mol
• Exact Mass: 530.05
• IUPAC Name: (6S)-2-[(3,5-dichloro-4-methoxybenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: COc1c(Cl)cc(C(=O)Nc2sc3c(c2C(=O)N[C@H]2CCS(=O)(=O)C2)CC[C@H](C)C3)cc1Cl
• InChI: InChI=1S/C22H24Cl2N2O5S2/c1-11-3-4-14-17(7-11)32-22(18(14)21(28)25-13-5-6-33(29,30)10-13)26-20(27)12-8-15(23)19(31-2)16(24)9-12/h8-9,11,13H,3-7,10H2,1-2H3,(H,25,28)(H,26,27)/t11-,13-/m0/s1
• InChIKey: XQJMKSMKSZJVKO-AAEUAGOBSA-N
• XLogP: 4.36
• TPSA: 101.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.48
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6S)-2-[(3,5-dichloro-4-methoxybenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6S)-2-[(3,5-dichloro-4-methoxybenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 6594190) is (6S)-2-[(3,5-dichloro-4-methoxybenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for (6S)-2-[(3,5-dichloro-4-methoxybenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (6S)-2-[(3,5-dichloro-4-methoxybenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1c(Cl)cc(C(=O)Nc2sc3c(c2C(=O)N[C@H]2CCS(=O)(=O)C2)CC[C@H](C)C3)cc1Cl.

What is the InChIKey of (6S)-2-[(3,5-dichloro-4-methoxybenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is XQJMKSMKSZJVKO-AAEUAGOBSA-N. The full InChI is InChI=1S/C22H24Cl2N2O5S2/c1-11-3-4-14-17(7-11)32-22(18(14)21(28)25-13-5-6-33(29,30)10-13)26-20(27)12-8-15(23)19(31-2)16(24)9-12/h8-9,11,13H,3-7,10H2,1-2H3,(H,25,28)(H,26,27)/t11-,13-/m0/s1.

What are the key properties of (6S)-2-[(3,5-dichloro-4-methoxybenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

(6S)-2-[(3,5-dichloro-4-methoxybenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 531.48 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-[(3,5-dichloro-4-methoxybenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 6594190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).