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

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

5-(4-bromophenyl)-N-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]furan-2-carboxamide (PubChem CID 30667498) has the molecular formula C22H20BrN3O3S2 and a molecular weight of 518.46 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound Name	5-(4-bromophenyl)-N-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]furan-2-carboxamide
PubChem CID	30667498
Molecular Formula	C22H20BrN3O3S2
Molecular Weight	518.46 g/mol
Exact Mass	517.01
IUPAC Name	5-(4-bromophenyl)-N-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]furan-2-carboxamide
SMILES	C[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(-c4ccc(Br)cc4)o3)c2C(N)=O)C1
InChI	InChI=1S/C22H20BrN3O3S2/c1-11-2-7-14-17(10-11)31-21(18(14)19(24)27)26-22(30)25-20(28)16-9-8-15(29-16)12-3-5-13(23)6-4-12/h3-6,8-9,11H,2,7,10H2,1H3,(H2,24,27)(H2,25,26,28,30)/t11-/m1/s1
InChIKey	ZTCHTOKNGDJZAS-LLVKDONJSA-N
XLogP	5.12
TPSA	97.36 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.46
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-N-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]furan-2-carboxamide?

The IUPAC name of 5-(4-bromophenyl)-N-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]furan-2-carboxamide (CID 30667498) is 5-(4-bromophenyl)-N-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]furan-2-carboxamide.

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

The canonical SMILES for 5-(4-bromophenyl)-N-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]furan-2-carboxamide is C[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(-c4ccc(Br)cc4)o3)c2C(N)=O)C1.

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

The InChIKey is ZTCHTOKNGDJZAS-LLVKDONJSA-N. The full InChI is InChI=1S/C22H20BrN3O3S2/c1-11-2-7-14-17(10-11)31-21(18(14)19(24)27)26-22(30)25-20(28)16-9-8-15(29-16)12-3-5-13(23)6-4-12/h3-6,8-9,11H,2,7,10H2,1H3,(H2,24,27)(H2,25,26,28,30)/t11-/m1/s1.

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

5-(4-bromophenyl)-N-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]furan-2-carboxamide has a molecular weight of 518.46 g/mol, XLogP of 5.12, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-bromophenyl)-N-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 30667498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).