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

C26H30N2O5S — CID 23605558

IUPACN-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-6-methyl-4-oxochromene-2-carboxamide
SMILESCCN(CC)c1ccc(CN(C(=O)c2cc(=O)c3cc(C)ccc3o2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C26H30N2O5S/c1-4-27(5-2)20-9-7-19(8-10-20)16-28(21-12-13-34(31,32)17-21)26(30)25-15-23(29)22-14-18(3)6-11-24(22)33-25/h6-11,14-15,21H,4-5,12-13,16-17H2,1-3H3
InChIKeyPHIKQQLAJVKJIP-UHFFFAOYSA-N
MW482.60 g/mol
LogP3.78
Rot. Bonds7

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

N-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-6-methyl-4-oxochromene-2-carboxamide (PubChem CID 23605558) has the molecular formula C26H30N2O5S and a molecular weight of 482.60 g/mol. Its IUPAC name is N-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-6-methyl-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-6-methyl-4-oxochromene-2-carboxamide
PubChem CID23605558
Molecular FormulaC26H30N2O5S
Molecular Weight482.60 g/mol
Exact Mass482.19
IUPAC NameN-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-6-methyl-4-oxochromene-2-carboxamide
SMILESCCN(CC)c1ccc(CN(C(=O)c2cc(=O)c3cc(C)ccc3o2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C26H30N2O5S/c1-4-27(5-2)20-9-7-19(8-10-20)16-28(21-12-13-34(31,32)17-21)26(30)25-15-23(29)22-14-18(3)6-11-24(22)33-25/h6-11,14-15,21H,4-5,12-13,16-17H2,1-3H3
InChIKeyPHIKQQLAJVKJIP-UHFFFAOYSA-N
XLogP3.78
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

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
N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide
CID 26818851
N-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide
CID 40968901
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-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide
CID 35342430
N-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 35525317
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-[[4-(diethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 42280183
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-5,7-dimethyl-4-oxochromene-2-carboxamide
CID 26818906

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-6-methyl-4-oxochromene-2-carboxamide?
The IUPAC name of N-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-6-methyl-4-oxochromene-2-carboxamide (CID 23605558) is N-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-6-methyl-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-6-methyl-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-6-methyl-4-oxochromene-2-carboxamide is CCN(CC)c1ccc(CN(C(=O)c2cc(=O)c3cc(C)ccc3o2)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-6-methyl-4-oxochromene-2-carboxamide?
The InChIKey is PHIKQQLAJVKJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5S/c1-4-27(5-2)20-9-7-19(8-10-20)16-28(21-12-13-34(31,32)17-21)26(30)25-15-23(29)22-14-18(3)6-11-24(22)33-25/h6-11,14-15,21H,4-5,12-13,16-17H2,1-3H3.
What are the key properties of N-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-6-methyl-4-oxochromene-2-carboxamide?
N-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-6-methyl-4-oxochromene-2-carboxamide has a molecular weight of 482.60 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-6-methyl-4-oxochromene-2-carboxamide is sourced from PubChem (CID 23605558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).