N-[2-(1,1-dioxothian-4-yl)ethyl]-2-oxochromene-3-carboxamide

C17H19NO5S — CID 171914896

IUPACN-[2-(1,1-dioxothian-4-yl)ethyl]-2-oxochromene-3-carboxamide
SMILESO=C(NCCC1CCS(=O)(=O)CC1)c1cc2ccccc2oc1=O
InChIInChI=1S/C17H19NO5S/c19-16(18-8-5-12-6-9-24(21,22)10-7-12)14-11-13-3-1-2-4-15(13)23-17(14)20/h1-4,11-12H,5-10H2,(H,18,19)
InChIKeyUVJQQKACZBZALT-UHFFFAOYSA-N
MW349.41 g/mol
LogP1.74
Rot. Bonds4

About N-[2-(1,1-dioxothian-4-yl)ethyl]-2-oxochromene-3-carboxamide

N-[2-(1,1-dioxothian-4-yl)ethyl]-2-oxochromene-3-carboxamide (PubChem CID 171914896) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is N-[2-(1,1-dioxothian-4-yl)ethyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(1,1-dioxothian-4-yl)ethyl]-2-oxochromene-3-carboxamide
PubChem CID171914896
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC NameN-[2-(1,1-dioxothian-4-yl)ethyl]-2-oxochromene-3-carboxamide
SMILESO=C(NCCC1CCS(=O)(=O)CC1)c1cc2ccccc2oc1=O
InChIInChI=1S/C17H19NO5S/c19-16(18-8-5-12-6-9-24(21,22)10-7-12)14-11-13-3-1-2-4-15(13)23-17(14)20/h1-4,11-12H,5-10H2,(H,18,19)
InChIKeyUVJQQKACZBZALT-UHFFFAOYSA-N
XLogP1.74
TPSA93.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-2-oxochromene-3-carboxamide
CID 110673344
2-oxo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]chromene-3-carboxamide
CID 56742375
N-(2,2-dimethylpropyl)-2-oxochromene-3-carboxamide
CID 110473782
N-[2-(1,1-dioxothian-4-yl)ethyl]-2-(methylamino)benzamide
CID 128713300
2-oxo-N-pent-3-ynylchromene-3-carboxamide
CID 115977302
N-(4-aminocyclohexyl)-2-oxochromene-3-carboxamide
CID 79112826
[2-[2-[(2-oxochromene-3-carbonyl)amino]ethylcarbamoyl]phenyl] acetate
CID 6612133
2-oxo-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]chromene-3-carboxamide
CID 110741030
N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-2-oxochromene-3-carboxamide
CID 9472621
N-[3-(dimethylamino)-3-oxopropyl]-2-oxochromene-3-carboxamide
CID 91954791
N-[2-(4-ethylmorpholin-2-yl)ethyl]-2-oxochromene-3-carboxamide
CID 56717531
2-oxo-N-piperidin-4-ylchromene-3-carboxamide
CID 43345783

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxothian-4-yl)ethyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[2-(1,1-dioxothian-4-yl)ethyl]-2-oxochromene-3-carboxamide (CID 171914896) is N-[2-(1,1-dioxothian-4-yl)ethyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[2-(1,1-dioxothian-4-yl)ethyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[2-(1,1-dioxothian-4-yl)ethyl]-2-oxochromene-3-carboxamide is O=C(NCCC1CCS(=O)(=O)CC1)c1cc2ccccc2oc1=O.
What is the InChIKey of N-[2-(1,1-dioxothian-4-yl)ethyl]-2-oxochromene-3-carboxamide?
The InChIKey is UVJQQKACZBZALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5S/c19-16(18-8-5-12-6-9-24(21,22)10-7-12)14-11-13-3-1-2-4-15(13)23-17(14)20/h1-4,11-12H,5-10H2,(H,18,19).
What are the key properties of N-[2-(1,1-dioxothian-4-yl)ethyl]-2-oxochromene-3-carboxamide?
N-[2-(1,1-dioxothian-4-yl)ethyl]-2-oxochromene-3-carboxamide has a molecular weight of 349.41 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxothian-4-yl)ethyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 171914896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).