3-chloro-N-[2-hydroxyethyl(phenyl)carbamothioyl]-1-benzothiophene-2-carboxamide

C18H15ClN2O2S2 — CID 2408552

IUPAC3-chloro-N-[2-hydroxyethyl(phenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC(=S)N(CCO)c1ccccc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C18H15ClN2O2S2/c19-15-13-8-4-5-9-14(13)25-16(15)17(23)20-18(24)21(10-11-22)12-6-2-1-3-7-12/h1-9,22H,10-11H2,(H,20,23,24)
InChIKeyWBZPCZXSFRMWJC-UHFFFAOYSA-N
MW390.92 g/mol
LogP4.07
Rot. Bonds4

About 3-chloro-N-[2-hydroxyethyl(phenyl)carbamothioyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[2-hydroxyethyl(phenyl)carbamothioyl]-1-benzothiophene-2-carboxamide (PubChem CID 2408552) has the molecular formula C18H15ClN2O2S2 and a molecular weight of 390.92 g/mol. Its IUPAC name is 3-chloro-N-[2-hydroxyethyl(phenyl)carbamothioyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-hydroxyethyl(phenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
PubChem CID2408552
Molecular FormulaC18H15ClN2O2S2
Molecular Weight390.92 g/mol
Exact Mass390.03
IUPAC Name3-chloro-N-[2-hydroxyethyl(phenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC(=S)N(CCO)c1ccccc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C18H15ClN2O2S2/c19-15-13-8-4-5-9-14(13)25-16(15)17(23)20-18(24)21(10-11-22)12-6-2-1-3-7-12/h1-9,22H,10-11H2,(H,20,23,24)
InChIKeyWBZPCZXSFRMWJC-UHFFFAOYSA-N
XLogP4.07
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.92
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-hydroxyethyl(phenyl)carbamothioyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-hydroxyethyl(phenyl)carbamothioyl]-1-benzothiophene-2-carboxamide (CID 2408552) is 3-chloro-N-[2-hydroxyethyl(phenyl)carbamothioyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-hydroxyethyl(phenyl)carbamothioyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-hydroxyethyl(phenyl)carbamothioyl]-1-benzothiophene-2-carboxamide is O=C(NC(=S)N(CCO)c1ccccc1)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[2-hydroxyethyl(phenyl)carbamothioyl]-1-benzothiophene-2-carboxamide?
The InChIKey is WBZPCZXSFRMWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O2S2/c19-15-13-8-4-5-9-14(13)25-16(15)17(23)20-18(24)21(10-11-22)12-6-2-1-3-7-12/h1-9,22H,10-11H2,(H,20,23,24).
What are the key properties of 3-chloro-N-[2-hydroxyethyl(phenyl)carbamothioyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[2-hydroxyethyl(phenyl)carbamothioyl]-1-benzothiophene-2-carboxamide has a molecular weight of 390.92 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-hydroxyethyl(phenyl)carbamothioyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 2408552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).