4-chloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-nitrobenzamide

C17H14ClN3O3S — CID 5051359

IUPAC4-chloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-nitrobenzamide
SMILESN#Cc1c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)sc2c1CCCCC2
InChIInChI=1S/C17H14ClN3O3S/c18-13-7-6-10(8-14(13)21(23)24)16(22)20-17-12(9-19)11-4-2-1-3-5-15(11)25-17/h6-8H,1-5H2,(H,20,22)
InChIKeyYQUIRXJOTCFNQJ-UHFFFAOYSA-N
MW375.84 g/mol
LogP4.70
Rot. Bonds3

About 4-chloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-nitrobenzamide

4-chloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-nitrobenzamide (PubChem CID 5051359) has the molecular formula C17H14ClN3O3S and a molecular weight of 375.84 g/mol. Its IUPAC name is 4-chloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-nitrobenzamide
PubChem CID5051359
Molecular FormulaC17H14ClN3O3S
Molecular Weight375.84 g/mol
Exact Mass375.04
IUPAC Name4-chloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-nitrobenzamide
SMILESN#Cc1c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)sc2c1CCCCC2
InChIInChI=1S/C17H14ClN3O3S/c18-13-7-6-10(8-14(13)21(23)24)16(22)20-17-12(9-19)11-4-2-1-3-5-15(11)25-17/h6-8H,1-5H2,(H,20,22)
InChIKeyYQUIRXJOTCFNQJ-UHFFFAOYSA-N
XLogP4.70
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.84
LogP ≤ 54.70
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

4-chloro-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-nitrobenzamide
CID 4286099
3,4-dichloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide
CID 674018
4-chloro-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-nitrobenzamide
CID 3624900
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)naphthalene-2-carboxamide
CID 962559
1-N,3-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,3-dicarboxamide
CID 4642174
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-methyl-3-nitrobenzamide
CID 4586615
2,5-dichloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-3-carboxamide
CID 4154952
2-[(4-chloro-3-nitrobenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5194591
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-fluorobenzamide
CID 674789
3-chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-methoxybenzamide
CID 958576
N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-1-methyl-4-nitropyrazole-3-carboxamide
CID 999051

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-nitrobenzamide (CID 5051359) is 4-chloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-nitrobenzamide is N#Cc1c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)sc2c1CCCCC2.
What is the InChIKey of 4-chloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-nitrobenzamide?
The InChIKey is YQUIRXJOTCFNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O3S/c18-13-7-6-10(8-14(13)21(23)24)16(22)20-17-12(9-19)11-4-2-1-3-5-15(11)25-17/h6-8H,1-5H2,(H,20,22).
What are the key properties of 4-chloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-nitrobenzamide?
4-chloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-nitrobenzamide has a molecular weight of 375.84 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 5051359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).