propyl 2-[(4-methyl-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H22N2O5S — CID 5056455

IUPACpropyl 2-[(4-methyl-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)sc2c1CCCC2
InChIInChI=1S/C20H22N2O5S/c1-3-10-27-20(24)17-14-6-4-5-7-16(14)28-19(17)21-18(23)13-9-8-12(2)15(11-13)22(25)26/h8-9,11H,3-7,10H2,1-2H3,(H,21,23)
InChIKeyBMCLQIGYRKRBKZ-UHFFFAOYSA-N
MW402.47 g/mol
LogP4.66
Rot. Bonds6

About propyl 2-[(4-methyl-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propyl 2-[(4-methyl-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 5056455) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is propyl 2-[(4-methyl-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namepropyl 2-[(4-methyl-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID5056455
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Namepropyl 2-[(4-methyl-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)sc2c1CCCC2
InChIInChI=1S/C20H22N2O5S/c1-3-10-27-20(24)17-14-6-4-5-7-16(14)28-19(17)21-18(23)13-9-8-12(2)15(11-13)22(25)26/h8-9,11H,3-7,10H2,1-2H3,(H,21,23)
InChIKeyBMCLQIGYRKRBKZ-UHFFFAOYSA-N
XLogP4.66
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 ≤ 54.66
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-[(3,4-dimethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4230214
propyl 2-[(3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4608397
propyl 2-[(3,5-dinitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3302037
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-[(3,4-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4626289
propyl 2-(1,3-benzodioxole-5-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2166697
propyl 2-[(3-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5146756
propyl 2-[[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19461603
ethyl 2-[(3,4-dimethylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 708969
propyl 2-[(4-phenylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5068860
2-[(4-ethoxy-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2294041

Frequently Asked Questions

What is the IUPAC name of propyl 2-[(4-methyl-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of propyl 2-[(4-methyl-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 5056455) is propyl 2-[(4-methyl-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for propyl 2-[(4-methyl-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for propyl 2-[(4-methyl-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCCOC(=O)c1c(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)sc2c1CCCC2.
What is the InChIKey of propyl 2-[(4-methyl-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is BMCLQIGYRKRBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-3-10-27-20(24)17-14-6-4-5-7-16(14)28-19(17)21-18(23)13-9-8-12(2)15(11-13)22(25)26/h8-9,11H,3-7,10H2,1-2H3,(H,21,23).
What are the key properties of propyl 2-[(4-methyl-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
propyl 2-[(4-methyl-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 402.47 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[(4-methyl-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5056455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).