N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-3-nitrobenzamide

C20H13N3O3S — CID 23861281

IUPACN-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-3-nitrobenzamide
SMILESN#Cc1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc2c1CCc1ccccc1-2
InChIInChI=1S/C20H13N3O3S/c21-11-17-16-9-8-12-4-1-2-7-15(12)18(16)27-20(17)22-19(24)13-5-3-6-14(10-13)23(25)26/h1-7,10H,8-9H2,(H,22,24)
InChIKeyAMKYXAXSNMIJGD-UHFFFAOYSA-N
MW375.41 g/mol
LogP4.55
Rot. Bonds3

About N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-3-nitrobenzamide

N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-3-nitrobenzamide (PubChem CID 23861281) has the molecular formula C20H13N3O3S and a molecular weight of 375.41 g/mol. Its IUPAC name is N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-3-nitrobenzamide
PubChem CID23861281
Molecular FormulaC20H13N3O3S
Molecular Weight375.41 g/mol
Exact Mass375.07
IUPAC NameN-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-3-nitrobenzamide
SMILESN#Cc1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc2c1CCc1ccccc1-2
InChIInChI=1S/C20H13N3O3S/c21-11-17-16-9-8-12-4-1-2-7-15(12)18(16)27-20(17)22-19(24)13-5-3-6-14(10-13)23(25)26/h1-7,10H,8-9H2,(H,22,24)
InChIKeyAMKYXAXSNMIJGD-UHFFFAOYSA-N
XLogP4.55
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-nitrobenzamide
CID 4179547
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
N-(3-methylthiophen-2-yl)-3-nitrobenzamide
CID 19689915
1-N,3-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,3-dicarboxamide
CID 4642174
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18910677
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 1219676
2-[(3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 5049440
N-(3-nitrophenyl)-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 46343897
3-nitro-N-[3-[(3-nitrobenzoyl)amino]naphthalen-2-yl]benzamide
CID 4301788
N-[4-[(3-chloro-4-cyano-1,2-thiazol-5-yl)oxy]phenyl]-3-nitrobenzamide
CID 133424446
N-(3-naphthalen-1-yl-4-oxothiochromen-2-yl)-3-nitrobenzamide
CID 4902432

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-3-nitrobenzamide?
The IUPAC name of N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-3-nitrobenzamide (CID 23861281) is N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-3-nitrobenzamide.
What is the SMILES notation for N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-3-nitrobenzamide?
The canonical SMILES for N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-3-nitrobenzamide is N#Cc1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc2c1CCc1ccccc1-2.
What is the InChIKey of N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-3-nitrobenzamide?
The InChIKey is AMKYXAXSNMIJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O3S/c21-11-17-16-9-8-12-4-1-2-7-15(12)18(16)27-20(17)22-19(24)13-5-3-6-14(10-13)23(25)26/h1-7,10H,8-9H2,(H,22,24).
What are the key properties of N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-3-nitrobenzamide?
N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-3-nitrobenzamide has a molecular weight of 375.41 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 23861281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).