2-[(3-bromo-4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C18H19BrN2O3S — CID 1327042

IUPAC2-[(3-bromo-4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCOc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1Br
InChIInChI=1S/C18H19BrN2O3S/c1-2-24-13-8-7-10(9-12(13)19)17(23)21-18-15(16(20)22)11-5-3-4-6-14(11)25-18/h7-9H,2-6H2,1H3,(H2,20,22)(H,21,23)
InChIKeyCGGGIZIDTDVWAW-UHFFFAOYSA-N
MW423.33 g/mol
LogP4.14
Rot. Bonds5

About 2-[(3-bromo-4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[(3-bromo-4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 1327042) has the molecular formula C18H19BrN2O3S and a molecular weight of 423.33 g/mol. Its IUPAC name is 2-[(3-bromo-4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(3-bromo-4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID1327042
Molecular FormulaC18H19BrN2O3S
Molecular Weight423.33 g/mol
Exact Mass422.03
IUPAC Name2-[(3-bromo-4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCOc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1Br
InChIInChI=1S/C18H19BrN2O3S/c1-2-24-13-8-7-10(9-12(13)19)17(23)21-18-15(16(20)22)11-5-3-4-6-14(11)25-18/h7-9H,2-6H2,1H3,(H2,20,22)(H,21,23)
InChIKeyCGGGIZIDTDVWAW-UHFFFAOYSA-N
XLogP4.14
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.33
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-Methoxybenzamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 675881
2-({3-[(4-Bromophenoxy)methyl]benzoyl}amino)-5-isopropyl-3-thiophenecarboxamide
CID 1000348
2-(3-(4-Methoxyphenyl)acrylamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 1083543
N-{3-[(diethylamino)methyl]-4,5,6,7-tetrahydro-1-benzothien-2-yl}-4-methoxybenzamide
CID 1548290
2-[(2-bromobenzoyl)amino]-N-(4-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4289547
6-methyl-2-[(4-phenoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 5077466
6-acetyl-2-[(4-phenylmethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 118732648
2-{[4-(4-Methylphenoxy)butanoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1564856
2-{[(4-Methoxyphenyl)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 703711
2-[[2-(3-Methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2078424
6-Methyl-2-(4-phenoxybutanamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 2789889
8-[(3-bromophenyl)methoxy]-4~{H}-thieno[2,3-c]isoquinolin-5-one
CID 162368287

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(3-bromo-4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 1327042) is 2-[(3-bromo-4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(3-bromo-4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(3-bromo-4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCOc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1Br.
What is the InChIKey of 2-[(3-bromo-4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is CGGGIZIDTDVWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O3S/c1-2-24-13-8-7-10(9-12(13)19)17(23)21-18-15(16(20)22)11-5-3-4-6-14(11)25-18/h7-9H,2-6H2,1H3,(H2,20,22)(H,21,23).
What are the key properties of 2-[(3-bromo-4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(3-bromo-4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 423.33 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 1327042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).