N-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide

C22H20ClN3O3S2 — CID 30554024

About N-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide

N-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide (PubChem CID 30554024) has the molecular formula C22H20ClN3O3S2 and a molecular weight of 474.01 g/mol. Its IUPAC name is N-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
• PubChem CID: 30554024
• Molecular Formula: C22H20ClN3O3S2
• Molecular Weight: 474.01 g/mol
• Exact Mass: 473.06
• IUPAC Name: N-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
• SMILES: C[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(-c4cccc(Cl)c4)o3)c2C(N)=O)C1
• InChI: InChI=1S/C22H20ClN3O3S2/c1-11-5-6-14-17(9-11)31-21(18(14)19(24)27)26-22(30)25-20(28)16-8-7-15(29-16)12-3-2-4-13(23)10-12/h2-4,7-8,10-11H,5-6,9H2,1H3,(H2,24,27)(H2,25,26,28,30)/t11-/m0/s1
• InChIKey: QDOTWYSUWLOMJV-NSHDSACASA-N
• XLogP: 5.01
• TPSA: 97.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.01
LogP ≤ 5	5.01
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 N-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide?

The IUPAC name of N-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide (CID 30554024) is N-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide.

What is the SMILES notation for N-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide?

The canonical SMILES for N-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide is C[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(-c4cccc(Cl)c4)o3)c2C(N)=O)C1.

What is the InChIKey of N-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide?

The InChIKey is QDOTWYSUWLOMJV-NSHDSACASA-N. The full InChI is InChI=1S/C22H20ClN3O3S2/c1-11-5-6-14-17(9-11)31-21(18(14)19(24)27)26-22(30)25-20(28)16-8-7-15(29-16)12-3-2-4-13(23)10-12/h2-4,7-8,10-11H,5-6,9H2,1H3,(H2,24,27)(H2,25,26,28,30)/t11-/m0/s1.

What are the key properties of N-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide?

N-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide has a molecular weight of 474.01 g/mol, XLogP of 5.01, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 30554024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).