N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-5,7-dimethyl-4-oxochromene-2-carboxamide

C23H22ClNO5S — CID 23605578

IUPACN-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-5,7-dimethyl-4-oxochromene-2-carboxamide
SMILESCc1cc(C)c2c(=O)cc(C(=O)N(Cc3cccc(Cl)c3)C3CCS(=O)(=O)C3)oc2c1
InChIInChI=1S/C23H22ClNO5S/c1-14-8-15(2)22-19(26)11-21(30-20(22)9-14)23(27)25(18-6-7-31(28,29)13-18)12-16-4-3-5-17(24)10-16/h3-5,8-11,18H,6-7,12-13H2,1-2H3
InChIKeyXKRBLJNMMXIZRB-UHFFFAOYSA-N
MW459.95 g/mol
LogP3.89
Rot. Bonds4

About N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-5,7-dimethyl-4-oxochromene-2-carboxamide

N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-5,7-dimethyl-4-oxochromene-2-carboxamide (PubChem CID 23605578) has the molecular formula C23H22ClNO5S and a molecular weight of 459.95 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-5,7-dimethyl-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-5,7-dimethyl-4-oxochromene-2-carboxamide
PubChem CID23605578
Molecular FormulaC23H22ClNO5S
Molecular Weight459.95 g/mol
Exact Mass459.09
IUPAC NameN-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-5,7-dimethyl-4-oxochromene-2-carboxamide
SMILESCc1cc(C)c2c(=O)cc(C(=O)N(Cc3cccc(Cl)c3)C3CCS(=O)(=O)C3)oc2c1
InChIInChI=1S/C23H22ClNO5S/c1-14-8-15(2)22-19(26)11-21(30-20(22)9-14)23(27)25(18-6-7-31(28,29)13-18)12-16-4-3-5-17(24)10-16/h3-5,8-11,18H,6-7,12-13H2,1-2H3
InChIKeyXKRBLJNMMXIZRB-UHFFFAOYSA-N
XLogP3.89
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.95
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide
CID 26818842
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-5,7-dimethyl-4-oxochromene-2-carboxamide
CID 26818906
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-6,8-dimethyl-4-oxochromene-2-carboxamide
CID 40870902
N-[(3-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 9498821
6-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methylphenyl)methyl]-4-oxochromene-2-carboxamide
CID 40871452
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-6,7-dimethyl-4-oxochromene-2-carboxamide
CID 40775927
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-ethylphenyl)methyl]-4-oxochromene-2-carboxamide
CID 40851076
N-[(3S)-1,1-dioxothiolan-3-yl]-6,8-dimethyl-4-oxo-N-[(4-propan-2-ylphenyl)methyl]chromene-2-carboxamide
CID 40870893
6-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide
CID 40871455
N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-methoxybenzamide
CID 3834147
3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]benzamide
CID 40643549

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-5,7-dimethyl-4-oxochromene-2-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-5,7-dimethyl-4-oxochromene-2-carboxamide (CID 23605578) is N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-5,7-dimethyl-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-5,7-dimethyl-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-5,7-dimethyl-4-oxochromene-2-carboxamide is Cc1cc(C)c2c(=O)cc(C(=O)N(Cc3cccc(Cl)c3)C3CCS(=O)(=O)C3)oc2c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-5,7-dimethyl-4-oxochromene-2-carboxamide?
The InChIKey is XKRBLJNMMXIZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO5S/c1-14-8-15(2)22-19(26)11-21(30-20(22)9-14)23(27)25(18-6-7-31(28,29)13-18)12-16-4-3-5-17(24)10-16/h3-5,8-11,18H,6-7,12-13H2,1-2H3.
What are the key properties of N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-5,7-dimethyl-4-oxochromene-2-carboxamide?
N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-5,7-dimethyl-4-oxochromene-2-carboxamide has a molecular weight of 459.95 g/mol, XLogP of 3.89, 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-(1,1-dioxothiolan-3-yl)-5,7-dimethyl-4-oxochromene-2-carboxamide is sourced from PubChem (CID 23605578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).