(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-(thiophene-3-carbonylamino)propanoate

C21H19NO5S — CID 30404836

IUPAC(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-(thiophene-3-carbonylamino)propanoate
SMILESO=C(CCNC(=O)c1ccsc1)OCc1cc(=O)oc2cc3c(cc12)CCC3
InChIInChI=1S/C21H19NO5S/c23-19(4-6-22-21(25)15-5-7-28-12-15)26-11-16-10-20(24)27-18-9-14-3-1-2-13(14)8-17(16)18/h5,7-10,12H,1-4,6,11H2,(H,22,25)
InChIKeyJUGFOYJNFADESF-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.21
Rot. Bonds6

About (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-(thiophene-3-carbonylamino)propanoate

(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-(thiophene-3-carbonylamino)propanoate (PubChem CID 30404836) has the molecular formula C21H19NO5S and a molecular weight of 397.45 g/mol. Its IUPAC name is (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-(thiophene-3-carbonylamino)propanoate.

Molecular Properties

Compound Name(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-(thiophene-3-carbonylamino)propanoate
PubChem CID30404836
Molecular FormulaC21H19NO5S
Molecular Weight397.45 g/mol
Exact Mass397.10
IUPAC Name(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-(thiophene-3-carbonylamino)propanoate
SMILESO=C(CCNC(=O)c1ccsc1)OCc1cc(=O)oc2cc3c(cc12)CCC3
InChIInChI=1S/C21H19NO5S/c23-19(4-6-22-21(25)15-5-7-28-12-15)26-11-16-10-20(24)27-18-9-14-3-1-2-13(14)8-17(16)18/h5,7-10,12H,1-4,6,11H2,(H,22,25)
InChIKeyJUGFOYJNFADESF-UHFFFAOYSA-N
XLogP3.21
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-(2-nitroanilino)propanoate
CID 55517902
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-(4-fluorophenyl)acetate
CID 7759087
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 29193997
(7-bromo-2-oxochromen-4-yl)methyl 3-[(4-tert-butylbenzoyl)amino]propanoate
CID 30421508
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl furan-2-carboxylate
CID 2627936
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2,6-dichlorobenzoate
CID 2629700
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-methylbut-2-enoate
CID 16528469
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3,4,5-triethoxybenzoate
CID 16540849
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl adamantane-1-carboxylate
CID 7514478
2-methoxyethyl 3-(thiophene-3-carbonylamino)propanoate
CID 86913899
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 1-methyl-2-oxopyridine-4-carboxylate
CID 55994947
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
CID 41317750

Frequently Asked Questions

What is the IUPAC name of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-(thiophene-3-carbonylamino)propanoate?
The IUPAC name of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-(thiophene-3-carbonylamino)propanoate (CID 30404836) is (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-(thiophene-3-carbonylamino)propanoate.
What is the SMILES notation for (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-(thiophene-3-carbonylamino)propanoate?
The canonical SMILES for (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-(thiophene-3-carbonylamino)propanoate is O=C(CCNC(=O)c1ccsc1)OCc1cc(=O)oc2cc3c(cc12)CCC3.
What is the InChIKey of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-(thiophene-3-carbonylamino)propanoate?
The InChIKey is JUGFOYJNFADESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5S/c23-19(4-6-22-21(25)15-5-7-28-12-15)26-11-16-10-20(24)27-18-9-14-3-1-2-13(14)8-17(16)18/h5,7-10,12H,1-4,6,11H2,(H,22,25).
What are the key properties of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-(thiophene-3-carbonylamino)propanoate?
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-(thiophene-3-carbonylamino)propanoate has a molecular weight of 397.45 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-(thiophene-3-carbonylamino)propanoate is sourced from PubChem (CID 30404836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).