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

C25H27NO5S — CID 26818906

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-5,7-dimethyl-4-oxochromene-2-carboxamide
SMILESCCc1ccc(CN(C(=O)c2cc(=O)c3c(C)cc(C)cc3o2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C25H27NO5S/c1-4-18-5-7-19(8-6-18)14-26(20-9-10-32(29,30)15-20)25(28)23-13-21(27)24-17(3)11-16(2)12-22(24)31-23/h5-8,11-13,20H,4,9-10,14-15H2,1-3H3/t20-/m0/s1
InChIKeyNWFTUHWGYGTWMF-FQEVSTJZSA-N
MW453.56 g/mol
LogP3.80
Rot. Bonds5

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

N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-5,7-dimethyl-4-oxochromene-2-carboxamide (PubChem CID 26818906) has the molecular formula C25H27NO5S and a molecular weight of 453.56 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-5,7-dimethyl-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-5,7-dimethyl-4-oxochromene-2-carboxamide
PubChem CID26818906
Molecular FormulaC25H27NO5S
Molecular Weight453.56 g/mol
Exact Mass453.16
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-5,7-dimethyl-4-oxochromene-2-carboxamide
SMILESCCc1ccc(CN(C(=O)c2cc(=O)c3c(C)cc(C)cc3o2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C25H27NO5S/c1-4-18-5-7-19(8-6-18)14-26(20-9-10-32(29,30)15-20)25(28)23-13-21(27)24-17(3)11-16(2)12-22(24)31-23/h5-8,11-13,20H,4,9-10,14-15H2,1-3H3/t20-/m0/s1
InChIKeyNWFTUHWGYGTWMF-FQEVSTJZSA-N
XLogP3.80
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-5,7-dimethyl-4-oxochromene-2-carboxamide with MolForge

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Related Compounds

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-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-6-methyl-4-oxochromene-2-carboxamide
CID 23605558
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-6,8-dimethyl-4-oxochromene-2-carboxamide
CID 40870902
N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6,8-dimethyl-4-oxochromene-2-carboxamide
CID 40871155
N-[(3S)-1,1-dioxothiolan-3-yl]-6,8-dimethyl-4-oxo-N-[(4-propan-2-ylphenyl)methyl]chromene-2-carboxamide
CID 40870893
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]-N-[(4-methoxyphenyl)methyl]-6,7-dimethyl-4-oxochromene-2-carboxamide
CID 42278877
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
2-(4,6-dimethyl-1-benzofuran-3-yl)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 18861377
N-[(3S)-1,1-dioxothiolan-3-yl]-7,8-dimethyl-N-[(4-methylphenyl)methyl]-4-oxochromene-2-carboxamide
CID 26818959

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-5,7-dimethyl-4-oxochromene-2-carboxamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-5,7-dimethyl-4-oxochromene-2-carboxamide (CID 26818906) is N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-5,7-dimethyl-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-5,7-dimethyl-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-5,7-dimethyl-4-oxochromene-2-carboxamide is CCc1ccc(CN(C(=O)c2cc(=O)c3c(C)cc(C)cc3o2)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-5,7-dimethyl-4-oxochromene-2-carboxamide?
The InChIKey is NWFTUHWGYGTWMF-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H27NO5S/c1-4-18-5-7-19(8-6-18)14-26(20-9-10-32(29,30)15-20)25(28)23-13-21(27)24-17(3)11-16(2)12-22(24)31-23/h5-8,11-13,20H,4,9-10,14-15H2,1-3H3/t20-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-5,7-dimethyl-4-oxochromene-2-carboxamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-5,7-dimethyl-4-oxochromene-2-carboxamide has a molecular weight of 453.56 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-5,7-dimethyl-4-oxochromene-2-carboxamide is sourced from PubChem (CID 26818906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).