N-[2-chloro-4-[(2,3-dimethoxyphenyl)methylcarbamoyl]-5-methoxyphenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide

C23H25ClN2O6S — CID 22554236

IUPACN-[2-chloro-4-[(2,3-dimethoxyphenyl)methylcarbamoyl]-5-methoxyphenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCOc1cc(NC(=O)C2=C(C)OCCS2)c(Cl)cc1C(=O)NCc1cccc(OC)c1OC
InChIInChI=1S/C23H25ClN2O6S/c1-13-21(33-9-8-32-13)23(28)26-17-11-19(30-3)15(10-16(17)24)22(27)25-12-14-6-5-7-18(29-2)20(14)31-4/h5-7,10-11H,8-9,12H2,1-4H3,(H,25,27)(H,26,28)
InChIKeyAZBMGJDIUWMNHR-UHFFFAOYSA-N
MW492.98 g/mol
LogP4.23
Rot. Bonds8

About N-[2-chloro-4-[(2,3-dimethoxyphenyl)methylcarbamoyl]-5-methoxyphenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide

N-[2-chloro-4-[(2,3-dimethoxyphenyl)methylcarbamoyl]-5-methoxyphenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide (PubChem CID 22554236) has the molecular formula C23H25ClN2O6S and a molecular weight of 492.98 g/mol. Its IUPAC name is N-[2-chloro-4-[(2,3-dimethoxyphenyl)methylcarbamoyl]-5-methoxyphenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-4-[(2,3-dimethoxyphenyl)methylcarbamoyl]-5-methoxyphenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
PubChem CID22554236
Molecular FormulaC23H25ClN2O6S
Molecular Weight492.98 g/mol
Exact Mass492.11
IUPAC NameN-[2-chloro-4-[(2,3-dimethoxyphenyl)methylcarbamoyl]-5-methoxyphenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCOc1cc(NC(=O)C2=C(C)OCCS2)c(Cl)cc1C(=O)NCc1cccc(OC)c1OC
InChIInChI=1S/C23H25ClN2O6S/c1-13-21(33-9-8-32-13)23(28)26-17-11-19(30-3)15(10-16(17)24)22(27)25-12-14-6-5-7-18(29-2)20(14)31-4/h5-7,10-11H,8-9,12H2,1-4H3,(H,25,27)(H,26,28)
InChIKeyAZBMGJDIUWMNHR-UHFFFAOYSA-N
XLogP4.23
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.98
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-chloro-5-methoxy-4-[[(2R)-2-phenylpropyl]carbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 92704960
2-bromo-5-chloro-N-[(2,3-dimethoxyphenyl)methyl]benzamide
CID 78851822
N-[(2,3-dimethoxyphenyl)methyl]naphthalene-1-carboxamide
CID 46590604
5-chloro-N-[(2,3-dimethoxyphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
CID 20916429
4-acetamido-5-chloro-N-(2-ethylphenyl)-2-methoxybenzamide
CID 17257106
3-benzamido-N-[(2,3-dimethoxyphenyl)methyl]-4-methylbenzamide
CID 46410283
N-[(2,3-dimethoxyphenyl)methyl]-2-(2-methylphenyl)acetamide
CID 46590423
2,3-dimethoxy-N-[(2-methoxyphenyl)methyl]benzamide
CID 912335
4-acetamido-5-chloro-2-methoxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 17257105
N-[(2,3-dimethoxyphenyl)methyl]-2-morpholin-4-ylsulfonylbenzamide
CID 55625521
5-bromo-N-[(2,3-dimethoxyphenyl)methyl]thiophene-2-carboxamide
CID 55594760
4-chloro-N-[(2,3-dimethoxyphenyl)methyl]-3-(dimethylsulfamoyl)benzamide
CID 55595810

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[(2,3-dimethoxyphenyl)methylcarbamoyl]-5-methoxyphenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The IUPAC name of N-[2-chloro-4-[(2,3-dimethoxyphenyl)methylcarbamoyl]-5-methoxyphenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide (CID 22554236) is N-[2-chloro-4-[(2,3-dimethoxyphenyl)methylcarbamoyl]-5-methoxyphenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide.
What is the SMILES notation for N-[2-chloro-4-[(2,3-dimethoxyphenyl)methylcarbamoyl]-5-methoxyphenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The canonical SMILES for N-[2-chloro-4-[(2,3-dimethoxyphenyl)methylcarbamoyl]-5-methoxyphenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide is COc1cc(NC(=O)C2=C(C)OCCS2)c(Cl)cc1C(=O)NCc1cccc(OC)c1OC.
What is the InChIKey of N-[2-chloro-4-[(2,3-dimethoxyphenyl)methylcarbamoyl]-5-methoxyphenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The InChIKey is AZBMGJDIUWMNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O6S/c1-13-21(33-9-8-32-13)23(28)26-17-11-19(30-3)15(10-16(17)24)22(27)25-12-14-6-5-7-18(29-2)20(14)31-4/h5-7,10-11H,8-9,12H2,1-4H3,(H,25,27)(H,26,28).
What are the key properties of N-[2-chloro-4-[(2,3-dimethoxyphenyl)methylcarbamoyl]-5-methoxyphenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
N-[2-chloro-4-[(2,3-dimethoxyphenyl)methylcarbamoyl]-5-methoxyphenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide has a molecular weight of 492.98 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[(2,3-dimethoxyphenyl)methylcarbamoyl]-5-methoxyphenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide is sourced from PubChem (CID 22554236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).