propyl 2-[(3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C20H22N2O5S — CID 4608397

IUPACpropyl 2-[(3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc2c1CCCCC2
InChIInChI=1S/C20H22N2O5S/c1-2-11-27-20(24)17-15-9-4-3-5-10-16(15)28-19(17)21-18(23)13-7-6-8-14(12-13)22(25)26/h6-8,12H,2-5,9-11H2,1H3,(H,21,23)
InChIKeyWZOSCDZZFFKSBS-UHFFFAOYSA-N
MW402.47 g/mol
LogP4.74
Rot. Bonds6

About propyl 2-[(3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

propyl 2-[(3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 4608397) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is propyl 2-[(3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namepropyl 2-[(3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID4608397
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Namepropyl 2-[(3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc2c1CCCCC2
InChIInChI=1S/C20H22N2O5S/c1-2-11-27-20(24)17-15-9-4-3-5-10-16(15)28-19(17)21-18(23)13-7-6-8-14(12-13)22(25)26/h6-8,12H,2-5,9-11H2,1H3,(H,21,23)
InChIKeyWZOSCDZZFFKSBS-UHFFFAOYSA-N
XLogP4.74
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

propyl 2-[(3,5-dinitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3302037
propyl 6-methyl-2-[(3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4196350
propyl 2-[(3-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5146756
propyl 2-[(4-methyl-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5056455
2-[(3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 5049440
propyl 2-[(3,4-dimethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4230214
N-(3-methoxypropyl)-2-[(3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 31966117
propyl 2-[(4-chloro-2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4217875
propyl 2-[(5-chloro-2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4232195
propyl 2-[(4-phenylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5068860
ethyl 2-[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18910628
methyl 2-[(3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4628661

Frequently Asked Questions

What is the IUPAC name of propyl 2-[(3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of propyl 2-[(3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 4608397) is propyl 2-[(3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for propyl 2-[(3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for propyl 2-[(3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCCOC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc2c1CCCCC2.
What is the InChIKey of propyl 2-[(3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is WZOSCDZZFFKSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-2-11-27-20(24)17-15-9-4-3-5-10-16(15)28-19(17)21-18(23)13-7-6-8-14(12-13)22(25)26/h6-8,12H,2-5,9-11H2,1H3,(H,21,23).
What are the key properties of propyl 2-[(3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
propyl 2-[(3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 402.47 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[(3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4608397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).