N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-oxochromene-3-carboxamide

C17H17NO5S — CID 95905742

IUPACN-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-oxochromene-3-carboxamide
SMILESO=C(c1cc2ccccc2oc1=O)N(C1CC1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H17NO5S/c19-16(14-9-11-3-1-2-4-15(11)23-17(14)20)18(12-5-6-12)13-7-8-24(21,22)10-13/h1-4,9,12-13H,5-8,10H2/t13-/m0/s1
InChIKeyIVIKWYJQMRFPAB-ZDUSSCGKSA-N
MW347.39 g/mol
LogP1.58
Rot. Bonds3

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

N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-oxochromene-3-carboxamide (PubChem CID 95905742) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-oxochromene-3-carboxamide
PubChem CID95905742
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC NameN-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-oxochromene-3-carboxamide
SMILESO=C(c1cc2ccccc2oc1=O)N(C1CC1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H17NO5S/c19-16(14-9-11-3-1-2-4-15(11)23-17(14)20)18(12-5-6-12)13-7-8-24(21,22)10-13/h1-4,9,12-13H,5-8,10H2/t13-/m0/s1
InChIKeyIVIKWYJQMRFPAB-ZDUSSCGKSA-N
XLogP1.58
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide
CID 4615689
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-2-oxochromene-3-carboxamide
CID 40643645
N-[(2-chloro-6-fluorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide
CID 18884158
N-(1,1-dioxothiolan-3-yl)-2-oxo-N-[(5-piperidin-1-ylfuran-2-yl)methyl]chromene-3-carboxamide
CID 19243980
N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide
CID 60605416
N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-2-iodobenzamide
CID 55452976
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-2-oxochromene-3-carboxamide
CID 110673344
N-methyl-N-(1-methylpiperidin-4-yl)-2-oxochromene-3-carboxamide
CID 2347966
N-[2-(1,1-dioxothian-4-yl)ethyl]-2-oxochromene-3-carboxamide
CID 171914896
N-methyl-2-oxo-N-piperidin-4-ylchromene-3-carboxamide
CID 43602148
2-[(4R)-4-(1-benzofuran-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41119119
2-[(4S)-4-(1-benzofuran-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41119118

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-oxochromene-3-carboxamide (CID 95905742) is N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-oxochromene-3-carboxamide is O=C(c1cc2ccccc2oc1=O)N(C1CC1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-oxochromene-3-carboxamide?
The InChIKey is IVIKWYJQMRFPAB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H17NO5S/c19-16(14-9-11-3-1-2-4-15(11)23-17(14)20)18(12-5-6-12)13-7-8-24(21,22)10-13/h1-4,9,12-13H,5-8,10H2/t13-/m0/s1.
What are the key properties of N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-oxochromene-3-carboxamide?
N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-oxochromene-3-carboxamide has a molecular weight of 347.39 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 95905742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).