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

C22H20ClNO5S — CID 40871452

IUPAC6-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methylphenyl)methyl]-4-oxochromene-2-carboxamide
SMILESCc1ccc(CN(C(=O)c2cc(=O)c3cc(Cl)ccc3o2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H20ClNO5S/c1-14-2-4-15(5-3-14)12-24(17-8-9-30(27,28)13-17)22(26)21-11-19(25)18-10-16(23)6-7-20(18)29-21/h2-7,10-11,17H,8-9,12-13H2,1H3/t17-/m0/s1
InChIKeyFBZAHZOYPRAJER-KRWDZBQOSA-N
MW445.92 g/mol
LogP3.58
Rot. Bonds4

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

6-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methylphenyl)methyl]-4-oxochromene-2-carboxamide (PubChem CID 40871452) has the molecular formula C22H20ClNO5S and a molecular weight of 445.92 g/mol. Its IUPAC name is 6-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methylphenyl)methyl]-4-oxochromene-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methylphenyl)methyl]-4-oxochromene-2-carboxamide
PubChem CID40871452
Molecular FormulaC22H20ClNO5S
Molecular Weight445.92 g/mol
Exact Mass445.08
IUPAC Name6-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methylphenyl)methyl]-4-oxochromene-2-carboxamide
SMILESCc1ccc(CN(C(=O)c2cc(=O)c3cc(Cl)ccc3o2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H20ClNO5S/c1-14-2-4-15(5-3-14)12-24(17-8-9-30(27,28)13-17)22(26)21-11-19(25)18-10-16(23)6-7-20(18)29-21/h2-7,10-11,17H,8-9,12-13H2,1H3/t17-/m0/s1
InChIKeyFBZAHZOYPRAJER-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 6-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methylphenyl)methyl]-4-oxochromene-2-carboxamide with MolForge

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Related Compounds

6-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-4-oxochromene-2-carboxamide
CID 40851076
N-[(3-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide
CID 26818842
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide
CID 26818832
N-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-6-methyl-4-oxochromene-2-carboxamide
CID 23605558
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-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 9498817
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-6,7-dimethyl-4-oxochromene-2-carboxamide
CID 40775927
N-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide
CID 35342430
N-[(3S)-1,1-dioxothiolan-3-yl]-7,8-dimethyl-N-[(4-methylphenyl)methyl]-4-oxochromene-2-carboxamide
CID 26818959
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-6,7-dimethyl-4-oxochromene-2-carboxamide
CID 42278877
N-[(3S)-1,1-dioxothiolan-3-yl]-6,8-dimethyl-4-oxo-N-[(4-propan-2-ylphenyl)methyl]chromene-2-carboxamide
CID 40870893

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methylphenyl)methyl]-4-oxochromene-2-carboxamide?
The IUPAC name of 6-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methylphenyl)methyl]-4-oxochromene-2-carboxamide (CID 40871452) is 6-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methylphenyl)methyl]-4-oxochromene-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methylphenyl)methyl]-4-oxochromene-2-carboxamide?
The canonical SMILES for 6-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methylphenyl)methyl]-4-oxochromene-2-carboxamide is Cc1ccc(CN(C(=O)c2cc(=O)c3cc(Cl)ccc3o2)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 6-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methylphenyl)methyl]-4-oxochromene-2-carboxamide?
The InChIKey is FBZAHZOYPRAJER-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H20ClNO5S/c1-14-2-4-15(5-3-14)12-24(17-8-9-30(27,28)13-17)22(26)21-11-19(25)18-10-16(23)6-7-20(18)29-21/h2-7,10-11,17H,8-9,12-13H2,1H3/t17-/m0/s1.
What are the key properties of 6-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methylphenyl)methyl]-4-oxochromene-2-carboxamide?
6-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methylphenyl)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 6-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methylphenyl)methyl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 40871452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).