N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-N-(4-propan-2-ylphenyl)chromene-3-carboxamide

C23H21NO5S — CID 51439746

IUPACN-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-N-(4-propan-2-ylphenyl)chromene-3-carboxamide
SMILESCC(C)c1ccc(N(C(=O)c2cc3ccccc3oc2=O)[C@@H]2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C23H21NO5S/c1-15(2)16-7-9-18(10-8-16)24(19-11-12-30(27,28)14-19)22(25)20-13-17-5-3-4-6-21(17)29-23(20)26/h3-13,15,19H,14H2,1-2H3/t19-/m1/s1
InChIKeyHIMFXDSKEKZVDL-LJQANCHMSA-N
MW423.49 g/mol
LogP3.87
Rot. Bonds4

About N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-N-(4-propan-2-ylphenyl)chromene-3-carboxamide

N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-N-(4-propan-2-ylphenyl)chromene-3-carboxamide (PubChem CID 51439746) has the molecular formula C23H21NO5S and a molecular weight of 423.49 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-N-(4-propan-2-ylphenyl)chromene-3-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-N-(4-propan-2-ylphenyl)chromene-3-carboxamide
PubChem CID51439746
Molecular FormulaC23H21NO5S
Molecular Weight423.49 g/mol
Exact Mass423.11
IUPAC NameN-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-N-(4-propan-2-ylphenyl)chromene-3-carboxamide
SMILESCC(C)c1ccc(N(C(=O)c2cc3ccccc3oc2=O)[C@@H]2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C23H21NO5S/c1-15(2)16-7-9-18(10-8-16)24(19-11-12-30(27,28)14-19)22(25)20-13-17-5-3-4-6-21(17)29-23(20)26/h3-13,15,19H,14H2,1-2H3/t19-/m1/s1
InChIKeyHIMFXDSKEKZVDL-LJQANCHMSA-N
XLogP3.87
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.87
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-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenyl-N-(4-propan-2-ylphenyl)propanamide
CID 7486953
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3,4,5-trimethoxy-N-(4-propan-2-ylphenyl)benzamide
CID 27532616
2-oxo-N-(4-propan-2-ylphenyl)chromene-3-carboxamide
CID 724176
2-bromo-N-(3,5-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide
CID 41236056
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylbenzamide
CID 1382277
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-oxochromene-3-carboxamide
CID 154578174
N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-oxochromene-3-carboxamide
CID 95905742
(4-propan-2-ylphenyl)methyl 2-oxochromene-3-carboxylate
CID 8708014
N-(1-hydroxypropan-2-yl)-N-methyl-2-oxochromene-3-carboxamide
CID 109388309
N-(azetidin-3-yl)-N-methyl-2-oxochromene-3-carboxamide
CID 66185459
N-ethyl-N-(4-fluorophenyl)-2-oxochromene-3-carboxamide
CID 51198607
N-methyl-N-(1-methylpiperidin-4-yl)-2-oxochromene-3-carboxamide
CID 2347966

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-N-(4-propan-2-ylphenyl)chromene-3-carboxamide?
The IUPAC name of N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-N-(4-propan-2-ylphenyl)chromene-3-carboxamide (CID 51439746) is N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-N-(4-propan-2-ylphenyl)chromene-3-carboxamide.
What is the SMILES notation for N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-N-(4-propan-2-ylphenyl)chromene-3-carboxamide?
The canonical SMILES for N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-N-(4-propan-2-ylphenyl)chromene-3-carboxamide is CC(C)c1ccc(N(C(=O)c2cc3ccccc3oc2=O)[C@@H]2C=CS(=O)(=O)C2)cc1.
What is the InChIKey of N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-N-(4-propan-2-ylphenyl)chromene-3-carboxamide?
The InChIKey is HIMFXDSKEKZVDL-LJQANCHMSA-N. The full InChI is InChI=1S/C23H21NO5S/c1-15(2)16-7-9-18(10-8-16)24(19-11-12-30(27,28)14-19)22(25)20-13-17-5-3-4-6-21(17)29-23(20)26/h3-13,15,19H,14H2,1-2H3/t19-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-N-(4-propan-2-ylphenyl)chromene-3-carboxamide?
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-N-(4-propan-2-ylphenyl)chromene-3-carboxamide has a molecular weight of 423.49 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-N-(4-propan-2-ylphenyl)chromene-3-carboxamide is sourced from PubChem (CID 51439746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).