(6R)-6-ethyl-2-[(3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C18H19N3O4S — CID 40538722

IUPAC(6R)-6-ethyl-2-[(3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC[C@@H]1CCc2c(sc(NC(=O)c3cccc([N+](=O)[O-])c3)c2C(N)=O)C1
InChIInChI=1S/C18H19N3O4S/c1-2-10-6-7-13-14(8-10)26-18(15(13)16(19)22)20-17(23)11-4-3-5-12(9-11)21(24)25/h3-5,9-10H,2,6-8H2,1H3,(H2,19,22)(H,20,23)/t10-/m1/s1
InChIKeyQJFMHDKXSQXTSP-SNVBAGLBSA-N
MW373.43 g/mol
LogP3.52
Rot. Bonds5

About (6R)-6-ethyl-2-[(3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6R)-6-ethyl-2-[(3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 40538722) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is (6R)-6-ethyl-2-[(3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6R)-6-ethyl-2-[(3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID40538722
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name(6R)-6-ethyl-2-[(3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC[C@@H]1CCc2c(sc(NC(=O)c3cccc([N+](=O)[O-])c3)c2C(N)=O)C1
InChIInChI=1S/C18H19N3O4S/c1-2-10-6-7-13-14(8-10)26-18(15(13)16(19)22)20-17(23)11-4-3-5-12(9-11)21(24)25/h3-5,9-10H,2,6-8H2,1H3,(H2,19,22)(H,20,23)/t10-/m1/s1
InChIKeyQJFMHDKXSQXTSP-SNVBAGLBSA-N
XLogP3.52
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(6S)-2-benzamido-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 903624
(6R)-2-[(4-chloro-3-nitrobenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40538719
2-[(4-chloro-3-nitrobenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3649255
(6S)-6-ethyl-2-[(3-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1291272
6-ethyl-2-[(3-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2932044
2-[(5-chloro-2-nitrobenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4090676
2-[(3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 5049440
N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-carboxamide
CID 2886864
(6S)-2-[(3-chlorobenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1011933
propyl 6-methyl-2-[(3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4196350
ethyl 2-[(2-chloro-5-nitrobenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2862685
ethyl 2-[(3-chlorobenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5069124

Frequently Asked Questions

What is the IUPAC name of (6R)-6-ethyl-2-[(3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6R)-6-ethyl-2-[(3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 40538722) is (6R)-6-ethyl-2-[(3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6R)-6-ethyl-2-[(3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6R)-6-ethyl-2-[(3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC[C@@H]1CCc2c(sc(NC(=O)c3cccc([N+](=O)[O-])c3)c2C(N)=O)C1.
What is the InChIKey of (6R)-6-ethyl-2-[(3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is QJFMHDKXSQXTSP-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-2-10-6-7-13-14(8-10)26-18(15(13)16(19)22)20-17(23)11-4-3-5-12(9-11)21(24)25/h3-5,9-10H,2,6-8H2,1H3,(H2,19,22)(H,20,23)/t10-/m1/s1.
What are the key properties of (6R)-6-ethyl-2-[(3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6R)-6-ethyl-2-[(3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 373.43 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-ethyl-2-[(3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 40538722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).