ethyl N-[2-[(4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate

C19H19N3O6S — CID 7521652

IUPACethyl N-[2-[(4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc2c1CCCC2
InChIInChI=1S/C19H19N3O6S/c1-2-28-19(25)21-17(24)15-13-5-3-4-6-14(13)29-18(15)20-16(23)11-7-9-12(10-8-11)22(26)27/h7-10H,2-6H2,1H3,(H,20,23)(H,21,24,25)
InChIKeyDSNPRMVPYZCBCJ-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.67
Rot. Bonds5

About ethyl N-[2-[(4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate

ethyl N-[2-[(4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate (PubChem CID 7521652) has the molecular formula C19H19N3O6S and a molecular weight of 417.44 g/mol. Its IUPAC name is ethyl N-[2-[(4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[(4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
PubChem CID7521652
Molecular FormulaC19H19N3O6S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Nameethyl N-[2-[(4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc2c1CCCC2
InChIInChI=1S/C19H19N3O6S/c1-2-28-19(25)21-17(24)15-13-5-3-4-6-14(13)29-18(15)20-16(23)11-7-9-12(10-8-11)22(26)27/h7-10H,2-6H2,1H3,(H,20,23)(H,21,24,25)
InChIKeyDSNPRMVPYZCBCJ-UHFFFAOYSA-N
XLogP3.67
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.67
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'}

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Related Compounds

ethyl N-[2-[[4-(dimethylamino)benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 7521555
N-(4-ethoxyphenyl)-2-[(4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1268019
ethyl N-[2-[(4-ethylsulfanylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 7579351
2-[(4-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 2162689
ethyl N-[2-[[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate
CID 41364304
ethyl N-[2-[(3-chlorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate
CID 7521947
2-[(4-nitrobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 28860334
ethyl N-[2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7521670
ethyl N-[2-[[4-(benzenesulfonamido)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate
CID 121043857
2-[(4-nitrobenzoyl)amino]-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2131842
ethyl N-[2-(furan-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 7521529
ethyl N-[2-(propanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 7521540

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[(4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?
The IUPAC name of ethyl N-[2-[(4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate (CID 7521652) is ethyl N-[2-[(4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate.
What is the SMILES notation for ethyl N-[2-[(4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?
The canonical SMILES for ethyl N-[2-[(4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate is CCOC(=O)NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc2c1CCCC2.
What is the InChIKey of ethyl N-[2-[(4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?
The InChIKey is DSNPRMVPYZCBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6S/c1-2-28-19(25)21-17(24)15-13-5-3-4-6-14(13)29-18(15)20-16(23)11-7-9-12(10-8-11)22(26)27/h7-10H,2-6H2,1H3,(H,20,23)(H,21,24,25).
What are the key properties of ethyl N-[2-[(4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?
ethyl N-[2-[(4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate has a molecular weight of 417.44 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[(4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate is sourced from PubChem (CID 7521652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).