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

C22H21NO5S — CID 26818832

IUPACN-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide
SMILESCc1ccc2oc(C(=O)N(Cc3ccccc3)[C@@H]3CCS(=O)(=O)C3)cc(=O)c2c1
InChIInChI=1S/C22H21NO5S/c1-15-7-8-20-18(11-15)19(24)12-21(28-20)22(25)23(13-16-5-3-2-4-6-16)17-9-10-29(26,27)14-17/h2-8,11-12,17H,9-10,13-14H2,1H3/t17-/m1/s1
InChIKeyHHOBNJVJDQYAAU-QGZVFWFLSA-N
MW411.48 g/mol
LogP2.93
Rot. Bonds4

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

N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide (PubChem CID 26818832) has the molecular formula C22H21NO5S and a molecular weight of 411.48 g/mol. Its IUPAC name is N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide
PubChem CID26818832
Molecular FormulaC22H21NO5S
Molecular Weight411.48 g/mol
Exact Mass411.11
IUPAC NameN-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide
SMILESCc1ccc2oc(C(=O)N(Cc3ccccc3)[C@@H]3CCS(=O)(=O)C3)cc(=O)c2c1
InChIInChI=1S/C22H21NO5S/c1-15-7-8-20-18(11-15)19(24)12-21(28-20)22(25)23(13-16-5-3-2-4-6-16)17-9-10-29(26,27)14-17/h2-8,11-12,17H,9-10,13-14H2,1H3/t17-/m1/s1
InChIKeyHHOBNJVJDQYAAU-QGZVFWFLSA-N
XLogP2.93
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-6,7-dimethyl-4-oxochromene-2-carboxamide
CID 40775927
N-[(3-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide
CID 26818842
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-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide
CID 35342430
N-benzyl-N-(1,1-dioxothiolan-3-yl)-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 4502955
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-6,8-dimethyl-4-oxochromene-2-carboxamide
CID 40870902
N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide
CID 26818851
6-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-4-oxochromene-2-carboxamide
CID 40851076
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-4-oxochromene-2-carboxamide
CID 26818977
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]-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide
CID 26818975

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide?
The IUPAC name of N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide (CID 26818832) is N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide?
The canonical SMILES for N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide is Cc1ccc2oc(C(=O)N(Cc3ccccc3)[C@@H]3CCS(=O)(=O)C3)cc(=O)c2c1.
What is the InChIKey of N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide?
The InChIKey is HHOBNJVJDQYAAU-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H21NO5S/c1-15-7-8-20-18(11-15)19(24)12-21(28-20)22(25)23(13-16-5-3-2-4-6-16)17-9-10-29(26,27)14-17/h2-8,11-12,17H,9-10,13-14H2,1H3/t17-/m1/s1.
What are the key properties of N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide?
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide has a molecular weight of 411.48 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide is sourced from PubChem (CID 26818832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).