3-chloro-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide

C16H10Cl2N2O2S2 — CID 4942217

IUPAC3-chloro-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1cc(Cl)ccc1O)c1sc2ccccc2c1Cl
InChIInChI=1S/C16H10Cl2N2O2S2/c17-8-5-6-11(21)10(7-8)19-16(23)20-15(22)14-13(18)9-3-1-2-4-12(9)24-14/h1-7,21H,(H2,19,20,22,23)
InChIKeyAIZSHDQNNXAPCG-UHFFFAOYSA-N
MW397.31 g/mol
LogP5.04
Rot. Bonds2

About 3-chloro-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide (PubChem CID 4942217) has the molecular formula C16H10Cl2N2O2S2 and a molecular weight of 397.31 g/mol. Its IUPAC name is 3-chloro-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
PubChem CID4942217
Molecular FormulaC16H10Cl2N2O2S2
Molecular Weight397.31 g/mol
Exact Mass395.96
IUPAC Name3-chloro-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1cc(Cl)ccc1O)c1sc2ccccc2c1Cl
InChIInChI=1S/C16H10Cl2N2O2S2/c17-8-5-6-11(21)10(7-8)19-16(23)20-15(22)14-13(18)9-3-1-2-4-12(9)24-14/h1-7,21H,(H2,19,20,22,23)
InChIKeyAIZSHDQNNXAPCG-UHFFFAOYSA-N
XLogP5.04
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.31
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[(2,5-dichlorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 2265258
3-chloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4937654
3-chloro-N-[(2-fluorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4927956
3,6-dichloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4009957
2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]benzoate
CID 7428387
2-chloro-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]benzamide
CID 4942210
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 17114718
3-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]-2-methylbenzoate
CID 6980098
N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 5038719
N-[(4-acetylphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 1097001
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 4937991
3,6-dichloro-N-[(2-piperidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17109749

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide (CID 4942217) is 3-chloro-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide is O=C(NC(=S)Nc1cc(Cl)ccc1O)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide?
The InChIKey is AIZSHDQNNXAPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2N2O2S2/c17-8-5-6-11(21)10(7-8)19-16(23)20-15(22)14-13(18)9-3-1-2-4-12(9)24-14/h1-7,21H,(H2,19,20,22,23).
What are the key properties of 3-chloro-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide has a molecular weight of 397.31 g/mol, XLogP of 5.04, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4942217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).