N-(3-cyanothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide

C15H10N2O3S — CID 51072876

IUPACN-(3-cyanothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESN#Cc1ccsc1NC(=O)C1Cc2ccccc2C(=O)O1
InChIInChI=1S/C15H10N2O3S/c16-8-10-5-6-21-14(10)17-13(18)12-7-9-3-1-2-4-11(9)15(19)20-12/h1-6,12H,7H2,(H,17,18)
InChIKeyPVVUMDBWAFEXRU-UHFFFAOYSA-N
MW298.32 g/mol
LogP2.34
Rot. Bonds2

About N-(3-cyanothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide

N-(3-cyanothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 51072876) has the molecular formula C15H10N2O3S and a molecular weight of 298.32 g/mol. Its IUPAC name is N-(3-cyanothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound NameN-(3-cyanothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID51072876
Molecular FormulaC15H10N2O3S
Molecular Weight298.32 g/mol
Exact Mass298.04
IUPAC NameN-(3-cyanothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESN#Cc1ccsc1NC(=O)C1Cc2ccccc2C(=O)O1
InChIInChI=1S/C15H10N2O3S/c16-8-10-5-6-21-14(10)17-13(18)12-7-9-3-1-2-4-11(9)15(19)20-12/h1-6,12H,7H2,(H,17,18)
InChIKeyPVVUMDBWAFEXRU-UHFFFAOYSA-N
XLogP2.34
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide
CID 2146542
(3S)-N-(3-cyanothiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7192367
[4-[[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl] thiocyanate
CID 7379013
(3R)-N-(4-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7172705
(2S)-N-(3-cyanothiophen-2-yl)oxolane-2-carboxamide
CID 41427173
methyl N-[4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]carbamate
CID 94103965
N-(4-chlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 3921971
N-(2-fluorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4901890
N-(4-bromophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 5111632
2-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoic acid
CID 2146567
1-oxo-N-(1-thiophen-2-ylethyl)-3,4-dihydroisochromene-3-carboxamide
CID 5262609
(3S)-1-oxo-N-(3-phenyl-2-pyridinyl)-3,4-dihydroisochromene-3-carboxamide
CID 99819496

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of N-(3-cyanothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 51072876) is N-(3-cyanothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for N-(3-cyanothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for N-(3-cyanothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide is N#Cc1ccsc1NC(=O)C1Cc2ccccc2C(=O)O1.
What is the InChIKey of N-(3-cyanothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is PVVUMDBWAFEXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O3S/c16-8-10-5-6-21-14(10)17-13(18)12-7-9-3-1-2-4-11(9)15(19)20-12/h1-6,12H,7H2,(H,17,18).
What are the key properties of N-(3-cyanothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
N-(3-cyanothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 298.32 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 51072876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).