2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C14H15N5O4S — CID 39030514

IUPAC2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)Cn2cnc([N+](=O)[O-])c2)sc2c1CCCC2
InChIInChI=1S/C14H15N5O4S/c15-13(21)12-8-3-1-2-4-9(8)24-14(12)17-11(20)6-18-5-10(16-7-18)19(22)23/h5,7H,1-4,6H2,(H2,15,21)(H,17,20)
InChIKeyZTVAOGSXFNOCFH-UHFFFAOYSA-N
MW349.37 g/mol
LogP1.47
Rot. Bonds5

About 2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 39030514) has the molecular formula C14H15N5O4S and a molecular weight of 349.37 g/mol. Its IUPAC name is 2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID39030514
Molecular FormulaC14H15N5O4S
Molecular Weight349.37 g/mol
Exact Mass349.08
IUPAC Name2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)Cn2cnc([N+](=O)[O-])c2)sc2c1CCCC2
InChIInChI=1S/C14H15N5O4S/c15-13(21)12-8-3-1-2-4-9(8)24-14(12)17-11(20)6-18-5-10(16-7-18)19(22)23/h5,7H,1-4,6H2,(H2,15,21)(H,17,20)
InChIKeyZTVAOGSXFNOCFH-UHFFFAOYSA-N
XLogP1.47
TPSA133.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

ethyl 2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23994588
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(4-nitroimidazol-1-yl)acetamide
CID 39030507
diethyl 3-methyl-5-[[2-(4-nitroimidazol-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate
CID 3103707
2-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 8552837
2-[[2-(3-cyano-1,2,4-triazol-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 51317358
N,N'-bis(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 4123677
N-(3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 154798008
2-(3-bromopropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 154375155
2-[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetate
CID 7370761
2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1222102
2-[(4-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 2162689
2-[(3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 5049440

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 39030514) is 2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is NC(=O)c1c(NC(=O)Cn2cnc([N+](=O)[O-])c2)sc2c1CCCC2.
What is the InChIKey of 2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is ZTVAOGSXFNOCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O4S/c15-13(21)12-8-3-1-2-4-9(8)24-14(12)17-11(20)6-18-5-10(16-7-18)19(22)23/h5,7H,1-4,6H2,(H2,15,21)(H,17,20).
What are the key properties of 2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 349.37 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 39030514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).