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

C24H25NO7S — CID 26818851

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide
SMILESCOc1ccc(CN(C(=O)c2cc(=O)c3cc(C)ccc3o2)[C@H]2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C24H25NO7S/c1-15-4-6-20-18(10-15)19(26)12-23(32-20)24(27)25(17-8-9-33(28,29)14-17)13-16-5-7-21(30-2)22(11-16)31-3/h4-7,10-12,17H,8-9,13-14H2,1-3H3/t17-/m0/s1
InChIKeyCRVKPAFPZYEGJX-KRWDZBQOSA-N
MW471.53 g/mol
LogP2.95
Rot. Bonds6

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

N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide (PubChem CID 26818851) has the molecular formula C24H25NO7S and a molecular weight of 471.53 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide
PubChem CID26818851
Molecular FormulaC24H25NO7S
Molecular Weight471.53 g/mol
Exact Mass471.14
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide
SMILESCOc1ccc(CN(C(=O)c2cc(=O)c3cc(C)ccc3o2)[C@H]2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C24H25NO7S/c1-15-4-6-20-18(10-15)19(26)12-23(32-20)24(27)25(17-8-9-33(28,29)14-17)13-16-5-7-21(30-2)22(11-16)31-3/h4-7,10-12,17H,8-9,13-14H2,1-3H3/t17-/m0/s1
InChIKeyCRVKPAFPZYEGJX-KRWDZBQOSA-N
XLogP2.95
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-6,7-dimethyl-4-oxochromene-2-carboxamide
CID 35044024
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide
CID 26818832
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-6,7-dimethyl-4-oxochromene-2-carboxamide
CID 42278877
N-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-6-methyl-4-oxochromene-2-carboxamide
CID 23605558
N-[(3-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide
CID 26818842
6-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methylphenyl)methyl]-4-oxochromene-2-carboxamide
CID 40871452
N-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide
CID 35342430
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
3,5-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxybenzamide
CID 35180918
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-4-oxochromene-2-carboxamide
CID 26818977
N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide
CID 3360229

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide (CID 26818851) is N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide is COc1ccc(CN(C(=O)c2cc(=O)c3cc(C)ccc3o2)[C@H]2CCS(=O)(=O)C2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide?
The InChIKey is CRVKPAFPZYEGJX-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H25NO7S/c1-15-4-6-20-18(10-15)19(26)12-23(32-20)24(27)25(17-8-9-33(28,29)14-17)13-16-5-7-21(30-2)22(11-16)31-3/h4-7,10-12,17H,8-9,13-14H2,1-3H3/t17-/m0/s1.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide?
N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide has a molecular weight of 471.53 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide is sourced from PubChem (CID 26818851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).