N-(3-chloro-4-methoxyphenyl)-5-oxothiomorpholine-3-carboxamide

C12H13ClN2O3S — CID 110695548

IUPACN-(3-chloro-4-methoxyphenyl)-5-oxothiomorpholine-3-carboxamide
SMILESCOc1ccc(NC(=O)C2CSCC(=O)N2)cc1Cl
InChIInChI=1S/C12H13ClN2O3S/c1-18-10-3-2-7(4-8(10)13)14-12(17)9-5-19-6-11(16)15-9/h2-4,9H,5-6H2,1H3,(H,14,17)(H,15,16)
InChIKeyYCUDUMWTSDXEAL-UHFFFAOYSA-N
MW300.77 g/mol
LogP1.52
Rot. Bonds3

About N-(3-chloro-4-methoxyphenyl)-5-oxothiomorpholine-3-carboxamide

N-(3-chloro-4-methoxyphenyl)-5-oxothiomorpholine-3-carboxamide (PubChem CID 110695548) has the molecular formula C12H13ClN2O3S and a molecular weight of 300.77 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-5-oxothiomorpholine-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-5-oxothiomorpholine-3-carboxamide
PubChem CID110695548
Molecular FormulaC12H13ClN2O3S
Molecular Weight300.77 g/mol
Exact Mass300.03
IUPAC NameN-(3-chloro-4-methoxyphenyl)-5-oxothiomorpholine-3-carboxamide
SMILESCOc1ccc(NC(=O)C2CSCC(=O)N2)cc1Cl
InChIInChI=1S/C12H13ClN2O3S/c1-18-10-3-2-7(4-8(10)13)14-12(17)9-5-19-6-11(16)15-9/h2-4,9H,5-6H2,1H3,(H,14,17)(H,15,16)
InChIKeyYCUDUMWTSDXEAL-UHFFFAOYSA-N
XLogP1.52
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-4-methoxyphenyl)thiolane-3-carboxamide
CID 110859499
N-(3-chloro-4-methoxyphenyl)thiane-4-carboxamide
CID 110859512
N-(2,6-dichlorophenyl)-5-oxothiomorpholine-3-carboxamide
CID 110695618
N-(4-carbamoylphenyl)-5-oxothiomorpholine-3-carboxamide
CID 110695567
N-[4-(diethylamino)phenyl]-5-oxothiomorpholine-3-carboxamide
CID 110695578
N-(3-chloro-4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119263900
4-amino-N-(3-chloro-4-methoxyphenyl)cyclohexane-1-carboxamide
CID 54928597
N-(3-chloro-4-methoxyphenyl)oxane-4-carboxamide
CID 31963649
N-(4-methoxy-3-methylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 110792509
N-(3-amino-4-methoxyphenyl)-2-oxo-1,3-thiazolidine-4-carboxamide
CID 43599815
N-(3-chloro-4-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide
CID 110859513
N-(3-chloro-4-methoxyphenyl)-5-(4-chlorophenyl)pyrazolidine-3-carboxamide
CID 75085710

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-5-oxothiomorpholine-3-carboxamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-5-oxothiomorpholine-3-carboxamide (CID 110695548) is N-(3-chloro-4-methoxyphenyl)-5-oxothiomorpholine-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-5-oxothiomorpholine-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-5-oxothiomorpholine-3-carboxamide is COc1ccc(NC(=O)C2CSCC(=O)N2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-5-oxothiomorpholine-3-carboxamide?
The InChIKey is YCUDUMWTSDXEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3S/c1-18-10-3-2-7(4-8(10)13)14-12(17)9-5-19-6-11(16)15-9/h2-4,9H,5-6H2,1H3,(H,14,17)(H,15,16).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-5-oxothiomorpholine-3-carboxamide?
N-(3-chloro-4-methoxyphenyl)-5-oxothiomorpholine-3-carboxamide has a molecular weight of 300.77 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-5-oxothiomorpholine-3-carboxamide is sourced from PubChem (CID 110695548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).