N-[(E)-1-(4-hydroxy-2-oxochromen-3-yl)ethylideneamino]thiophene-2-carboxamide

C16H12N2O4S — CID 139080929

IUPACN-[(E)-1-(4-hydroxy-2-oxochromen-3-yl)ethylideneamino]thiophene-2-carboxamide
SMILESC/C(=N\NC(=O)c1cccs1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C16H12N2O4S/c1-9(17-18-15(20)12-7-4-8-23-12)13-14(19)10-5-2-3-6-11(10)22-16(13)21/h2-8,19H,1H3,(H,18,20)/b17-9+
InChIKeyQLLSTORDELWDBG-RQZCQDPDSA-N
MW328.35 g/mol
LogP2.71
Rot. Bonds3

About N-[(E)-1-(4-hydroxy-2-oxochromen-3-yl)ethylideneamino]thiophene-2-carboxamide

N-[(E)-1-(4-hydroxy-2-oxochromen-3-yl)ethylideneamino]thiophene-2-carboxamide (PubChem CID 139080929) has the molecular formula C16H12N2O4S and a molecular weight of 328.35 g/mol. Its IUPAC name is N-[(E)-1-(4-hydroxy-2-oxochromen-3-yl)ethylideneamino]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-(4-hydroxy-2-oxochromen-3-yl)ethylideneamino]thiophene-2-carboxamide
PubChem CID139080929
Molecular FormulaC16H12N2O4S
Molecular Weight328.35 g/mol
Exact Mass328.05
IUPAC NameN-[(E)-1-(4-hydroxy-2-oxochromen-3-yl)ethylideneamino]thiophene-2-carboxamide
SMILESC/C(=N\NC(=O)c1cccs1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C16H12N2O4S/c1-9(17-18-15(20)12-7-4-8-23-12)13-14(19)10-5-2-3-6-11(10)22-16(13)21/h2-8,19H,1H3,(H,18,20)/b17-9+
InChIKeyQLLSTORDELWDBG-RQZCQDPDSA-N
XLogP2.71
TPSA91.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(4-hydroxy-2-oxochromen-3-yl)ethylideneamino]urea
CID 135444488
[(Z)-1-(4-hydroxy-2-oxochromen-3-yl)ethylideneamino]urea
CID 136884261
1-(4-hydroxy-2-oxochromen-3-yl)-2-thiophen-2-ylethane-1,2-dione
CID 54709877
N-[1-(2-hydroxyphenyl)ethylideneamino]thiophene-2-carboxamide
CID 761702
3,4,5-trihydroxy-N-[(E)-1-thiophen-2-ylethylideneamino]benzamide
CID 6029877
N-[(Z)-1-(2-fluorophenyl)ethylideneamino]thiophene-2-carboxamide
CID 6144982
4-hydroxy-3-[C-methyl-N-(2-methylphenyl)carbonimidoyl]chromen-2-one
CID 137225288
4-hydroxy-2-oxo-N-(1,3,4-thiadiazol-2-yl)chromene-3-carboxamide
CID 54726652
5-[(Z)-C-methyl-N-(thiophene-2-carbonylamino)carbonimidoyl]thiophene-2-carboxylic acid
CID 6309805
N-[(Z)-1-(5-bromothiophen-2-yl)ethylideneamino]thiophene-2-carboxamide
CID 6299285
N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]thiophene-2-carboxamide
CID 136690194
N-[(Z)-pentan-2-ylideneamino]thiophene-2-carboxamide
CID 6088045

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-hydroxy-2-oxochromen-3-yl)ethylideneamino]thiophene-2-carboxamide?
The IUPAC name of N-[(E)-1-(4-hydroxy-2-oxochromen-3-yl)ethylideneamino]thiophene-2-carboxamide (CID 139080929) is N-[(E)-1-(4-hydroxy-2-oxochromen-3-yl)ethylideneamino]thiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-1-(4-hydroxy-2-oxochromen-3-yl)ethylideneamino]thiophene-2-carboxamide?
The canonical SMILES for N-[(E)-1-(4-hydroxy-2-oxochromen-3-yl)ethylideneamino]thiophene-2-carboxamide is C/C(=N\NC(=O)c1cccs1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of N-[(E)-1-(4-hydroxy-2-oxochromen-3-yl)ethylideneamino]thiophene-2-carboxamide?
The InChIKey is QLLSTORDELWDBG-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H12N2O4S/c1-9(17-18-15(20)12-7-4-8-23-12)13-14(19)10-5-2-3-6-11(10)22-16(13)21/h2-8,19H,1H3,(H,18,20)/b17-9+.
What are the key properties of N-[(E)-1-(4-hydroxy-2-oxochromen-3-yl)ethylideneamino]thiophene-2-carboxamide?
N-[(E)-1-(4-hydroxy-2-oxochromen-3-yl)ethylideneamino]thiophene-2-carboxamide has a molecular weight of 328.35 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-hydroxy-2-oxochromen-3-yl)ethylideneamino]thiophene-2-carboxamide is sourced from PubChem (CID 139080929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).