N-(4-chloro-2,5-dimethoxyphenyl)thiane-4-carboxamide

C14H18ClNO3S — CID 110864457

IUPACN-(4-chloro-2,5-dimethoxyphenyl)thiane-4-carboxamide
SMILESCOc1cc(NC(=O)C2CCSCC2)c(OC)cc1Cl
InChIInChI=1S/C14H18ClNO3S/c1-18-12-8-11(13(19-2)7-10(12)15)16-14(17)9-3-5-20-6-4-9/h7-9H,3-6H2,1-2H3,(H,16,17)
InChIKeyXTGZWGKNWLOEQP-UHFFFAOYSA-N
MW315.82 g/mol
LogP3.44
Rot. Bonds4

About N-(4-chloro-2,5-dimethoxyphenyl)thiane-4-carboxamide

N-(4-chloro-2,5-dimethoxyphenyl)thiane-4-carboxamide (PubChem CID 110864457) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)thiane-4-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2,5-dimethoxyphenyl)thiane-4-carboxamide
PubChem CID110864457
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)thiane-4-carboxamide
SMILESCOc1cc(NC(=O)C2CCSCC2)c(OC)cc1Cl
InChIInChI=1S/C14H18ClNO3S/c1-18-12-8-11(13(19-2)7-10(12)15)16-14(17)9-3-5-20-6-4-9/h7-9H,3-6H2,1-2H3,(H,16,17)
InChIKeyXTGZWGKNWLOEQP-UHFFFAOYSA-N
XLogP3.44
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-4-methoxyphenyl)thiane-4-carboxamide
CID 110859512
1-acetyl-N-(4-chloro-2,5-dimethoxyphenyl)piperidine-4-carboxamide
CID 6466145
4-N-(4-chloro-2,5-dimethoxyphenyl)-1-N-(2-methylpropyl)cyclohexane-1,4-dicarboxamide
CID 109145385
N-(4-chloro-2,5-dimethoxyphenyl)-1-phenylpiperidine-4-carboxamide
CID 17152391
N-(3-chloro-4-methoxyphenyl)thiolane-3-carboxamide
CID 110859499
1-amino-3-(4-chloro-2,5-dimethoxyphenyl)urea
CID 43163908
N-(2-chlorophenyl)thiane-4-carboxamide
CID 110858755
N-(4-chloro-2,5-dimethoxyphenyl)-1-(3-chlorophenyl)piperidine-4-carboxamide
CID 17153018
N-(2-methoxy-4,5-dimethylphenyl)cyclopropanecarboxamide
CID 110776819
N-(5-chloro-2,4-dimethoxyphenyl)thiomorpholine-3-carboxamide
CID 82905750
3-[(4-chloro-2,5-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 17379153
N-(2-chloro-4,5-dimethoxyphenyl)cyclohex-3-ene-1-carboxamide
CID 16602989

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)thiane-4-carboxamide?
The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)thiane-4-carboxamide (CID 110864457) is N-(4-chloro-2,5-dimethoxyphenyl)thiane-4-carboxamide.
What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)thiane-4-carboxamide?
The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)thiane-4-carboxamide is COc1cc(NC(=O)C2CCSCC2)c(OC)cc1Cl.
What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)thiane-4-carboxamide?
The InChIKey is XTGZWGKNWLOEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3S/c1-18-12-8-11(13(19-2)7-10(12)15)16-14(17)9-3-5-20-6-4-9/h7-9H,3-6H2,1-2H3,(H,16,17).
What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)thiane-4-carboxamide?
N-(4-chloro-2,5-dimethoxyphenyl)thiane-4-carboxamide has a molecular weight of 315.82 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,5-dimethoxyphenyl)thiane-4-carboxamide is sourced from PubChem (CID 110864457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).