N-(3-chloro-4-methoxyphenyl)thiane-4-carboxamide

C13H16ClNO2S — CID 110859512

IUPACN-(3-chloro-4-methoxyphenyl)thiane-4-carboxamide
SMILESCOc1ccc(NC(=O)C2CCSCC2)cc1Cl
InChIInChI=1S/C13H16ClNO2S/c1-17-12-3-2-10(8-11(12)14)15-13(16)9-4-6-18-7-5-9/h2-3,8-9H,4-7H2,1H3,(H,15,16)
InChIKeyFWCDYQDNLTZQCY-UHFFFAOYSA-N
MW285.80 g/mol
LogP3.43
Rot. Bonds3

About N-(3-chloro-4-methoxyphenyl)thiane-4-carboxamide

N-(3-chloro-4-methoxyphenyl)thiane-4-carboxamide (PubChem CID 110859512) has the molecular formula C13H16ClNO2S and a molecular weight of 285.80 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)thiane-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)thiane-4-carboxamide
PubChem CID110859512
Molecular FormulaC13H16ClNO2S
Molecular Weight285.80 g/mol
Exact Mass285.06
IUPAC NameN-(3-chloro-4-methoxyphenyl)thiane-4-carboxamide
SMILESCOc1ccc(NC(=O)C2CCSCC2)cc1Cl
InChIInChI=1S/C13H16ClNO2S/c1-17-12-3-2-10(8-11(12)14)15-13(16)9-4-6-18-7-5-9/h2-3,8-9H,4-7H2,1H3,(H,15,16)
InChIKeyFWCDYQDNLTZQCY-UHFFFAOYSA-N
XLogP3.43
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.80
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-4-methoxyphenyl)thiolane-3-carboxamide
CID 110859499
N-(3-chloro-4-methoxyphenyl)oxane-4-carboxamide
CID 31963649
4-amino-N-(3-chloro-4-methoxyphenyl)cyclohexane-1-carboxamide
CID 54928597
N-(4-chloro-2,5-dimethoxyphenyl)thiane-4-carboxamide
CID 110864457
4-tert-butyl-N-(3-chloro-4-methoxyphenyl)cyclohexane-1-carboxamide
CID 18283208
N-(3-chloro-4-methoxyphenyl)-3,3-difluorocyclobutane-1-carboxamide
CID 155823143
3-amino-N-(3-chloro-4-methoxyphenyl)cyclopentane-1-carboxamide
CID 66030670
N-(3-chloro-4-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide
CID 110859513
4-N-(3-chloro-4-methoxyphenyl)-1-N-prop-2-enylcyclohexane-1,4-dicarboxamide
CID 109144964
N-(3-chloro-4-methoxyphenyl)oxane-3-carboxamide
CID 110859516
N-(3-chloro-4-methoxyphenyl)-1-(2,6-dimethoxybenzoyl)piperidine-4-carboxamide
CID 126029508
N-(3-chloro-4-methoxyphenyl)-5-oxothiomorpholine-3-carboxamide
CID 110695548

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)thiane-4-carboxamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)thiane-4-carboxamide (CID 110859512) is N-(3-chloro-4-methoxyphenyl)thiane-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)thiane-4-carboxamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)thiane-4-carboxamide is COc1ccc(NC(=O)C2CCSCC2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)thiane-4-carboxamide?
The InChIKey is FWCDYQDNLTZQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2S/c1-17-12-3-2-10(8-11(12)14)15-13(16)9-4-6-18-7-5-9/h2-3,8-9H,4-7H2,1H3,(H,15,16).
What are the key properties of N-(3-chloro-4-methoxyphenyl)thiane-4-carboxamide?
N-(3-chloro-4-methoxyphenyl)thiane-4-carboxamide has a molecular weight of 285.80 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)thiane-4-carboxamide is sourced from PubChem (CID 110859512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).