N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-6,8-dimethyl-4-oxochromene-2-carboxamide

C23H23NO5S — CID 40870902

IUPACN-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-6,8-dimethyl-4-oxochromene-2-carboxamide
SMILESCc1cc(C)c2oc(C(=O)N(Cc3ccccc3)[C@H]3CCS(=O)(=O)C3)cc(=O)c2c1
InChIInChI=1S/C23H23NO5S/c1-15-10-16(2)22-19(11-15)20(25)12-21(29-22)23(26)24(13-17-6-4-3-5-7-17)18-8-9-30(27,28)14-18/h3-7,10-12,18H,8-9,13-14H2,1-2H3/t18-/m0/s1
InChIKeyDREFQHSVTNTKNV-SFHVURJKSA-N
MW425.51 g/mol
LogP3.24
Rot. Bonds4

About N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-6,8-dimethyl-4-oxochromene-2-carboxamide

N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-6,8-dimethyl-4-oxochromene-2-carboxamide (PubChem CID 40870902) has the molecular formula C23H23NO5S and a molecular weight of 425.51 g/mol. Its IUPAC name is N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-6,8-dimethyl-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-6,8-dimethyl-4-oxochromene-2-carboxamide
PubChem CID40870902
Molecular FormulaC23H23NO5S
Molecular Weight425.51 g/mol
Exact Mass425.13
IUPAC NameN-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-6,8-dimethyl-4-oxochromene-2-carboxamide
SMILESCc1cc(C)c2oc(C(=O)N(Cc3ccccc3)[C@H]3CCS(=O)(=O)C3)cc(=O)c2c1
InChIInChI=1S/C23H23NO5S/c1-15-10-16(2)22-19(11-15)20(25)12-21(29-22)23(26)24(13-17-6-4-3-5-7-17)18-8-9-30(27,28)14-18/h3-7,10-12,18H,8-9,13-14H2,1-2H3/t18-/m0/s1
InChIKeyDREFQHSVTNTKNV-SFHVURJKSA-N
XLogP3.24
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-6,8-dimethyl-4-oxo-N-[(4-propan-2-ylphenyl)methyl]chromene-2-carboxamide
CID 40870893
N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6,8-dimethyl-4-oxochromene-2-carboxamide
CID 40871155
N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)-6,8-dimethyl-4-oxochromene-2-carboxamide
CID 4859439
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-6,7-dimethyl-4-oxochromene-2-carboxamide
CID 40775927
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide
CID 26818832
N-[(3S)-1,1-dioxothiolan-3-yl]-7,8-dimethyl-N-[(4-methylphenyl)methyl]-4-oxochromene-2-carboxamide
CID 26818959
N-[(3R)-1,1-dioxothiolan-3-yl]-7,8-dimethyl-4-oxo-N-[(4-propan-2-ylphenyl)methyl]chromene-2-carboxamide
CID 26818949
N-(1,1-dioxothiolan-3-yl)-7,8-dimethyl-4-oxo-N-[(4-propan-2-ylphenyl)methyl]chromene-2-carboxamide
CID 17013639
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-5,7-dimethyl-4-oxochromene-2-carboxamide
CID 26818906
N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-5,7-dimethyl-4-oxochromene-2-carboxamide
CID 23605578
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-6,7-dimethyl-4-oxochromene-2-carboxamide
CID 42278877
N-[(3-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide
CID 26818842

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-6,8-dimethyl-4-oxochromene-2-carboxamide?
The IUPAC name of N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-6,8-dimethyl-4-oxochromene-2-carboxamide (CID 40870902) is N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-6,8-dimethyl-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-6,8-dimethyl-4-oxochromene-2-carboxamide?
The canonical SMILES for N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-6,8-dimethyl-4-oxochromene-2-carboxamide is Cc1cc(C)c2oc(C(=O)N(Cc3ccccc3)[C@H]3CCS(=O)(=O)C3)cc(=O)c2c1.
What is the InChIKey of N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-6,8-dimethyl-4-oxochromene-2-carboxamide?
The InChIKey is DREFQHSVTNTKNV-SFHVURJKSA-N. The full InChI is InChI=1S/C23H23NO5S/c1-15-10-16(2)22-19(11-15)20(25)12-21(29-22)23(26)24(13-17-6-4-3-5-7-17)18-8-9-30(27,28)14-18/h3-7,10-12,18H,8-9,13-14H2,1-2H3/t18-/m0/s1.
What are the key properties of N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-6,8-dimethyl-4-oxochromene-2-carboxamide?
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-6,8-dimethyl-4-oxochromene-2-carboxamide has a molecular weight of 425.51 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-6,8-dimethyl-4-oxochromene-2-carboxamide is sourced from PubChem (CID 40870902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).