N-[(3-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide

C22H20ClNO5S — CID 26818842

IUPACN-[(3-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide
SMILESCc1ccc2oc(C(=O)N(Cc3cccc(Cl)c3)[C@H]3CCS(=O)(=O)C3)cc(=O)c2c1
InChIInChI=1S/C22H20ClNO5S/c1-14-5-6-20-18(9-14)19(25)11-21(29-20)22(26)24(17-7-8-30(27,28)13-17)12-15-3-2-4-16(23)10-15/h2-6,9-11,17H,7-8,12-13H2,1H3/t17-/m0/s1
InChIKeyWDOCCDXXUSBRIY-KRWDZBQOSA-N
MW445.92 g/mol
LogP3.58
Rot. Bonds4

About N-[(3-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide

N-[(3-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide (PubChem CID 26818842) has the molecular formula C22H20ClNO5S and a molecular weight of 445.92 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide
PubChem CID26818842
Molecular FormulaC22H20ClNO5S
Molecular Weight445.92 g/mol
Exact Mass445.08
IUPAC NameN-[(3-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide
SMILESCc1ccc2oc(C(=O)N(Cc3cccc(Cl)c3)[C@H]3CCS(=O)(=O)C3)cc(=O)c2c1
InChIInChI=1S/C22H20ClNO5S/c1-14-5-6-20-18(9-14)19(25)11-21(29-20)22(26)24(17-7-8-30(27,28)13-17)12-15-3-2-4-16(23)10-15/h2-6,9-11,17H,7-8,12-13H2,1H3/t17-/m0/s1
InChIKeyWDOCCDXXUSBRIY-KRWDZBQOSA-N
XLogP3.58
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.92
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[(3-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide with MolForge

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Related Compounds

N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide
CID 26818832
6-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methylphenyl)methyl]-4-oxochromene-2-carboxamide
CID 40871452
N-[(3-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 9498821
N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-5,7-dimethyl-4-oxochromene-2-carboxamide
CID 23605578
6-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-4-oxochromene-2-carboxamide
CID 40851076
N-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide
CID 35342430
6-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide
CID 40871455
N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide
CID 26818851
N-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-6-methyl-4-oxochromene-2-carboxamide
CID 23605558
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-6,7-dimethyl-4-oxochromene-2-carboxamide
CID 40775927
N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 9498817
N-benzyl-N-(1,1-dioxothiolan-3-yl)-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 4502955

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide (CID 26818842) is N-[(3-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide is Cc1ccc2oc(C(=O)N(Cc3cccc(Cl)c3)[C@H]3CCS(=O)(=O)C3)cc(=O)c2c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide?
The InChIKey is WDOCCDXXUSBRIY-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H20ClNO5S/c1-14-5-6-20-18(9-14)19(25)11-21(29-20)22(26)24(17-7-8-30(27,28)13-17)12-15-3-2-4-16(23)10-15/h2-6,9-11,17H,7-8,12-13H2,1H3/t17-/m0/s1.
What are the key properties of N-[(3-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide?
N-[(3-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide has a molecular weight of 445.92 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide is sourced from PubChem (CID 26818842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).