4-chloro-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-nitrobenzamide

C18H16ClN3O3S — CID 3624900

IUPAC4-chloro-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-nitrobenzamide
SMILESCCC1CCc2c(sc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2C#N)C1
InChIInChI=1S/C18H16ClN3O3S/c1-2-10-3-5-12-13(9-20)18(26-16(12)7-10)21-17(23)11-4-6-14(19)15(8-11)22(24)25/h4,6,8,10H,2-3,5,7H2,1H3,(H,21,23)
InChIKeyQCTGMTGBNGDTNU-UHFFFAOYSA-N
MW389.86 g/mol
LogP4.95
Rot. Bonds4

About 4-chloro-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-nitrobenzamide

4-chloro-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-nitrobenzamide (PubChem CID 3624900) has the molecular formula C18H16ClN3O3S and a molecular weight of 389.86 g/mol. Its IUPAC name is 4-chloro-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-nitrobenzamide
PubChem CID3624900
Molecular FormulaC18H16ClN3O3S
Molecular Weight389.86 g/mol
Exact Mass389.06
IUPAC Name4-chloro-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-nitrobenzamide
SMILESCCC1CCc2c(sc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2C#N)C1
InChIInChI=1S/C18H16ClN3O3S/c1-2-10-3-5-12-13(9-20)18(26-16(12)7-10)21-17(23)11-4-6-14(19)15(8-11)22(24)25/h4,6,8,10H,2-3,5,7H2,1H3,(H,21,23)
InChIKeyQCTGMTGBNGDTNU-UHFFFAOYSA-N
XLogP4.95
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 54.95
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

(6R)-2-[(4-chloro-3-nitrobenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40538719
2-[(4-chloro-3-nitrobenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3649255
4-chloro-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-nitrobenzamide
CID 4286099
4-chloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-nitrobenzamide
CID 5051359
2,4-dichloro-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
CID 4189295
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,4-dimethoxybenzamide
CID 4161377
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-ethoxy-3-nitrobenzamide
CID 40633818
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methoxy-3-nitrobenzamide
CID 2948123
2-[(4-chloro-3-nitrobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2850809
methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2789222
N-[(6R)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 40584733
N-[(6R)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 40584723

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-nitrobenzamide (CID 3624900) is 4-chloro-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-nitrobenzamide is CCC1CCc2c(sc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2C#N)C1.
What is the InChIKey of 4-chloro-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-nitrobenzamide?
The InChIKey is QCTGMTGBNGDTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3S/c1-2-10-3-5-12-13(9-20)18(26-16(12)7-10)21-17(23)11-4-6-14(19)15(8-11)22(24)25/h4,6,8,10H,2-3,5,7H2,1H3,(H,21,23).
What are the key properties of 4-chloro-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-nitrobenzamide?
4-chloro-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-nitrobenzamide has a molecular weight of 389.86 g/mol, XLogP of 4.95, 4 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-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 3624900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).