N-benzyl-2-[[2-(5-bromoindol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C26H24BrN3O2S — CID 5047816

IUPACN-benzyl-2-[[2-(5-bromoindol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(Cn1ccc2cc(Br)ccc21)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2
InChIInChI=1S/C26H24BrN3O2S/c27-19-10-11-21-18(14-19)12-13-30(21)16-23(31)29-26-24(20-8-4-5-9-22(20)33-26)25(32)28-15-17-6-2-1-3-7-17/h1-3,6-7,10-14H,4-5,8-9,15-16H2,(H,28,32)(H,29,31)
InChIKeyUBIBRMDNSLIWLI-UHFFFAOYSA-N
MW522.47 g/mol
LogP5.91
Rot. Bonds6

About N-benzyl-2-[[2-(5-bromoindol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-benzyl-2-[[2-(5-bromoindol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 5047816) has the molecular formula C26H24BrN3O2S and a molecular weight of 522.47 g/mol. Its IUPAC name is N-benzyl-2-[[2-(5-bromoindol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[[2-(5-bromoindol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID5047816
Molecular FormulaC26H24BrN3O2S
Molecular Weight522.47 g/mol
Exact Mass521.08
IUPAC NameN-benzyl-2-[[2-(5-bromoindol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(Cn1ccc2cc(Br)ccc21)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2
InChIInChI=1S/C26H24BrN3O2S/c27-19-10-11-21-18(14-19)12-13-30(21)16-23(31)29-26-24(20-8-4-5-9-22(20)33-26)25(32)28-15-17-6-2-1-3-7-17/h1-3,6-7,10-14H,4-5,8-9,15-16H2,(H,28,32)(H,29,31)
InChIKeyUBIBRMDNSLIWLI-UHFFFAOYSA-N
XLogP5.91
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.47
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-benzyl-2-[[2-(5-bromoindol-1-yl)acetyl]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

N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-bromopyridine-3-carboxamide
CID 16559615
N-benzyl-2-[[2-(3-fluorophenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16559639
N-benzyl-2-[(2-piperidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7472974
N-benzyl-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 137071024
2-[2-[[3-(benzylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]-2-oxoethoxy]acetic acid
CID 17377101
N-benzyl-2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1282986
N-benzyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126416810
N-benzyl-2-[(2-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 2276565
N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3-benzodioxole-5-carboxamide
CID 1496172
2-[[2-(4-oxoquinolin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 60585829
N-benzyl-2-[[4-(methylsulfonylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16559656
2-[(2-benzylsulfanylacetyl)amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 8620973

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[2-(5-bromoindol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-benzyl-2-[[2-(5-bromoindol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 5047816) is N-benzyl-2-[[2-(5-bromoindol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-benzyl-2-[[2-(5-bromoindol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-benzyl-2-[[2-(5-bromoindol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(Cn1ccc2cc(Br)ccc21)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2.
What is the InChIKey of N-benzyl-2-[[2-(5-bromoindol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is UBIBRMDNSLIWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrN3O2S/c27-19-10-11-21-18(14-19)12-13-30(21)16-23(31)29-26-24(20-8-4-5-9-22(20)33-26)25(32)28-15-17-6-2-1-3-7-17/h1-3,6-7,10-14H,4-5,8-9,15-16H2,(H,28,32)(H,29,31).
What are the key properties of N-benzyl-2-[[2-(5-bromoindol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-benzyl-2-[[2-(5-bromoindol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 522.47 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[2-(5-bromoindol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 5047816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).