N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]acetamide

C20H18N6O3S — CID 60617432

IUPACN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]acetamide
SMILESN#Cc1c(NC(=O)Cn2cnc(-c3ccc([N+](=O)[O-])cc3)n2)sc2c1CCCCC2
InChIInChI=1S/C20H18N6O3S/c21-10-16-15-4-2-1-3-5-17(15)30-20(16)23-18(27)11-25-12-22-19(24-25)13-6-8-14(9-7-13)26(28)29/h6-9,12H,1-5,11H2,(H,23,27)
InChIKeyVCRDRPDEVSLWDF-UHFFFAOYSA-N
MW422.47 g/mol
LogP3.69
Rot. Bonds5

About N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]acetamide

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]acetamide (PubChem CID 60617432) has the molecular formula C20H18N6O3S and a molecular weight of 422.47 g/mol. Its IUPAC name is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]acetamide
PubChem CID60617432
Molecular FormulaC20H18N6O3S
Molecular Weight422.47 g/mol
Exact Mass422.12
IUPAC NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]acetamide
SMILESN#Cc1c(NC(=O)Cn2cnc(-c3ccc([N+](=O)[O-])cc3)n2)sc2c1CCCCC2
InChIInChI=1S/C20H18N6O3S/c21-10-16-15-4-2-1-3-5-17(15)30-20(16)23-18(27)11-25-12-22-19(24-25)13-6-8-14(9-7-13)26(28)29/h6-9,12H,1-5,11H2,(H,23,27)
InChIKeyVCRDRPDEVSLWDF-UHFFFAOYSA-N
XLogP3.69
TPSA126.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(4-nitrophenyl)acetamide
CID 4081891
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(4-nitroimidazol-1-yl)acetamide
CID 39030507
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide
CID 2950977
2-(azocan-1-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 8583837
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
CID 22195796
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetamide
CID 112801324
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-iodopyrazol-1-yl)acetamide
CID 5295797
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19265723
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 22195895
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 22199051
2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 22196798
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-morpholin-4-ylacetamide
CID 705201

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]acetamide?
The IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]acetamide (CID 60617432) is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]acetamide.
What is the SMILES notation for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]acetamide?
The canonical SMILES for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]acetamide is N#Cc1c(NC(=O)Cn2cnc(-c3ccc([N+](=O)[O-])cc3)n2)sc2c1CCCCC2.
What is the InChIKey of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]acetamide?
The InChIKey is VCRDRPDEVSLWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3S/c21-10-16-15-4-2-1-3-5-17(15)30-20(16)23-18(27)11-25-12-22-19(24-25)13-6-8-14(9-7-13)26(28)29/h6-9,12H,1-5,11H2,(H,23,27).
What are the key properties of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]acetamide?
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]acetamide has a molecular weight of 422.47 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]acetamide is sourced from PubChem (CID 60617432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).