(6R)-2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C23H28BrN3O3S2 — CID 124542342

About (6R)-2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6R)-2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 124542342) has the molecular formula C23H28BrN3O3S2 and a molecular weight of 538.53 g/mol. Its IUPAC name is (6R)-2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6R)-2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 124542342
• Molecular Formula: C23H28BrN3O3S2
• Molecular Weight: 538.53 g/mol
• Exact Mass: 537.08
• IUPAC Name: (6R)-2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CC[C@@H](C(C)(C)C)C2
• InChI: InChI=1S/C23H28BrN3O3S2/c1-11-8-13(24)10-15(18(11)30-5)20(29)26-22(31)27-21-17(19(25)28)14-7-6-12(23(2,3)4)9-16(14)32-21/h8,10,12H,6-7,9H2,1-5H3,(H2,25,28)(H2,26,27,29,31)/t12-/m1/s1
• InChIKey: JCYNLCNECTUOQY-GFCCVEGCSA-N
• XLogP: 5.20
• TPSA: 93.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.53
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6R)-2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 124542342) is (6R)-2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for (6R)-2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (6R)-2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CC[C@@H](C(C)(C)C)C2.

What is the InChIKey of (6R)-2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is JCYNLCNECTUOQY-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H28BrN3O3S2/c1-11-8-13(24)10-15(18(11)30-5)20(29)26-22(31)27-21-17(19(25)28)14-7-6-12(23(2,3)4)9-16(14)32-21/h8,10,12H,6-7,9H2,1-5H3,(H2,25,28)(H2,26,27,29,31)/t12-/m1/s1.

What are the key properties of (6R)-2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

(6R)-2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 538.53 g/mol, XLogP of 5.20, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 124542342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).