N-(3-cyanophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide

C17H14N2O3S — CID 110766779

IUPACN-(3-cyanophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide
SMILESN#Cc1cccc(NC(=O)c2ccc3c(c2)CCCS3(=O)=O)c1
InChIInChI=1S/C17H14N2O3S/c18-11-12-3-1-5-15(9-12)19-17(20)14-6-7-16-13(10-14)4-2-8-23(16,21)22/h1,3,5-7,9-10H,2,4,8H2,(H,19,20)
InChIKeyVLZLHJUPQJUPJF-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.53
Rot. Bonds2

About N-(3-cyanophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide

N-(3-cyanophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide (PubChem CID 110766779) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is N-(3-cyanophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide
PubChem CID110766779
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC NameN-(3-cyanophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide
SMILESN#Cc1cccc(NC(=O)c2ccc3c(c2)CCCS3(=O)=O)c1
InChIInChI=1S/C17H14N2O3S/c18-11-12-3-1-5-15(9-12)19-17(20)14-6-7-16-13(10-14)4-2-8-23(16,21)22/h1,3,5-7,9-10H,2,4,8H2,(H,19,20)
InChIKeyVLZLHJUPQJUPJF-UHFFFAOYSA-N
XLogP2.53
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(3-cyanophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)benzamide
CID 110738310
3-cyano-N-(2,3-dihydro-1H-inden-5-yl)benzamide
CID 2635737
N-(3-cyanophenyl)-4-[4-[(3-cyanophenyl)carbamoyl]phenyl]benzamide
CID 90213286
4-amino-N-(3-cyanophenyl)-3-fluorobenzamide
CID 62678530
N-(3-cyanophenyl)-4-iodobenzamide
CID 875242
9-chloro-N-(3-cyanophenyl)-2,3-dihydro-1H-cyclopenta[b]quinoline-6-carboxamide
CID 46257992
N-(3-cyanophenyl)-4-(methylamino)benzamide
CID 62166375
1-N-(3-chlorophenyl)-4-N-(3-cyanophenyl)benzene-1,4-dicarboxamide
CID 109049974
N-(3-cyanophenyl)pyridine-4-carboxamide
CID 734714
4-N-(3-cyanophenyl)-1-N-(4-fluorophenyl)benzene-1,4-dicarboxamide
CID 109049931
N-(3-cyanophenyl)-4-(difluoromethylsulfanyl)benzamide
CID 17469695
4-bromo-N-(3-cyanophenyl)-3-fluorobenzamide
CID 47421832

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide?
The IUPAC name of N-(3-cyanophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide (CID 110766779) is N-(3-cyanophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide.
What is the SMILES notation for N-(3-cyanophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide?
The canonical SMILES for N-(3-cyanophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide is N#Cc1cccc(NC(=O)c2ccc3c(c2)CCCS3(=O)=O)c1.
What is the InChIKey of N-(3-cyanophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide?
The InChIKey is VLZLHJUPQJUPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c18-11-12-3-1-5-15(9-12)19-17(20)14-6-7-16-13(10-14)4-2-8-23(16,21)22/h1,3,5-7,9-10H,2,4,8H2,(H,19,20).
What are the key properties of N-(3-cyanophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide?
N-(3-cyanophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide has a molecular weight of 326.38 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide is sourced from PubChem (CID 110766779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).