3-[[2-(4-bromophenyl)sulfanylacetyl]amino]-N,N-dimethylthiophene-2-carboxamide

C15H15BrN2O2S2 — CID 25116998

IUPAC3-[[2-(4-bromophenyl)sulfanylacetyl]amino]-N,N-dimethylthiophene-2-carboxamide
SMILESCN(C)C(=O)c1sccc1NC(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C15H15BrN2O2S2/c1-18(2)15(20)14-12(7-8-21-14)17-13(19)9-22-11-5-3-10(16)4-6-11/h3-8H,9H2,1-2H3,(H,17,19)
InChIKeySVTSQQHRXYDBSP-UHFFFAOYSA-N
MW399.34 g/mol
LogP3.94
Rot. Bonds5

About 3-[[2-(4-bromophenyl)sulfanylacetyl]amino]-N,N-dimethylthiophene-2-carboxamide

3-[[2-(4-bromophenyl)sulfanylacetyl]amino]-N,N-dimethylthiophene-2-carboxamide (PubChem CID 25116998) has the molecular formula C15H15BrN2O2S2 and a molecular weight of 399.34 g/mol. Its IUPAC name is 3-[[2-(4-bromophenyl)sulfanylacetyl]amino]-N,N-dimethylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-[[2-(4-bromophenyl)sulfanylacetyl]amino]-N,N-dimethylthiophene-2-carboxamide
PubChem CID25116998
Molecular FormulaC15H15BrN2O2S2
Molecular Weight399.34 g/mol
Exact Mass397.98
IUPAC Name3-[[2-(4-bromophenyl)sulfanylacetyl]amino]-N,N-dimethylthiophene-2-carboxamide
SMILESCN(C)C(=O)c1sccc1NC(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C15H15BrN2O2S2/c1-18(2)15(20)14-12(7-8-21-14)17-13(19)9-22-11-5-3-10(16)4-6-11/h3-8H,9H2,1-2H3,(H,17,19)
InChIKeySVTSQQHRXYDBSP-UHFFFAOYSA-N
XLogP3.94
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.34
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-bromophenyl)sulfanylacetyl]amino]-N,N-dimethylthiophene-2-carboxamide?
The IUPAC name of 3-[[2-(4-bromophenyl)sulfanylacetyl]amino]-N,N-dimethylthiophene-2-carboxamide (CID 25116998) is 3-[[2-(4-bromophenyl)sulfanylacetyl]amino]-N,N-dimethylthiophene-2-carboxamide.
What is the SMILES notation for 3-[[2-(4-bromophenyl)sulfanylacetyl]amino]-N,N-dimethylthiophene-2-carboxamide?
The canonical SMILES for 3-[[2-(4-bromophenyl)sulfanylacetyl]amino]-N,N-dimethylthiophene-2-carboxamide is CN(C)C(=O)c1sccc1NC(=O)CSc1ccc(Br)cc1.
What is the InChIKey of 3-[[2-(4-bromophenyl)sulfanylacetyl]amino]-N,N-dimethylthiophene-2-carboxamide?
The InChIKey is SVTSQQHRXYDBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2S2/c1-18(2)15(20)14-12(7-8-21-14)17-13(19)9-22-11-5-3-10(16)4-6-11/h3-8H,9H2,1-2H3,(H,17,19).
What are the key properties of 3-[[2-(4-bromophenyl)sulfanylacetyl]amino]-N,N-dimethylthiophene-2-carboxamide?
3-[[2-(4-bromophenyl)sulfanylacetyl]amino]-N,N-dimethylthiophene-2-carboxamide has a molecular weight of 399.34 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-bromophenyl)sulfanylacetyl]amino]-N,N-dimethylthiophene-2-carboxamide is sourced from PubChem (CID 25116998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).