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

C23H23NO6S — CID 26818977

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-4-oxochromene-2-carboxamide
SMILESCCOc1ccc(CN(C(=O)c2cc(=O)c3ccccc3o2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C23H23NO6S/c1-2-29-18-9-7-16(8-10-18)14-24(17-11-12-31(27,28)15-17)23(26)22-13-20(25)19-5-3-4-6-21(19)30-22/h3-10,13,17H,2,11-12,14-15H2,1H3/t17-/m0/s1
InChIKeyZUDSGTNIUULSTC-KRWDZBQOSA-N
MW441.51 g/mol
LogP3.02
Rot. Bonds6

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

N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-4-oxochromene-2-carboxamide (PubChem CID 26818977) has the molecular formula C23H23NO6S and a molecular weight of 441.51 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-4-oxochromene-2-carboxamide
PubChem CID26818977
Molecular FormulaC23H23NO6S
Molecular Weight441.51 g/mol
Exact Mass441.12
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-4-oxochromene-2-carboxamide
SMILESCCOc1ccc(CN(C(=O)c2cc(=O)c3ccccc3o2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C23H23NO6S/c1-2-29-18-9-7-16(8-10-18)14-24(17-11-12-31(27,28)15-17)23(26)22-13-20(25)19-5-3-4-6-21(19)30-22/h3-10,13,17H,2,11-12,14-15H2,1H3/t17-/m0/s1
InChIKeyZUDSGTNIUULSTC-KRWDZBQOSA-N
XLogP3.02
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide
CID 3351955
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide
CID 26818832
N-[(3S)-1,1-dioxothiolan-3-yl]-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide
CID 26818975
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]-6,7-dimethyl-4-oxochromene-2-carboxamide
CID 40775927
6-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-4-oxochromene-2-carboxamide
CID 40851076
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 7897272
N-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-6-methyl-4-oxochromene-2-carboxamide
CID 23605558
6-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methylphenyl)methyl]-4-oxochromene-2-carboxamide
CID 40871452
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-fluorobenzamide
CID 7393664
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-naphthalen-1-ylacetamide
CID 35525248
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-6,8-dimethyl-4-oxochromene-2-carboxamide
CID 40870902

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-4-oxochromene-2-carboxamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-4-oxochromene-2-carboxamide (CID 26818977) is N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-4-oxochromene-2-carboxamide is CCOc1ccc(CN(C(=O)c2cc(=O)c3ccccc3o2)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-4-oxochromene-2-carboxamide?
The InChIKey is ZUDSGTNIUULSTC-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H23NO6S/c1-2-29-18-9-7-16(8-10-18)14-24(17-11-12-31(27,28)15-17)23(26)22-13-20(25)19-5-3-4-6-21(19)30-22/h3-10,13,17H,2,11-12,14-15H2,1H3/t17-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-4-oxochromene-2-carboxamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-4-oxochromene-2-carboxamide has a molecular weight of 441.51 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 26818977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).