2-[[2-[[4-ethyl-5-[2-methyl-1-[(3-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C27H34N6O3S2 — CID 3389883

IUPAC2-[[2-[[4-ethyl-5-[2-methyl-1-[(3-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nnc1C(NC(=O)c1cccc(C)c1)C(C)C
InChIInChI=1S/C27H34N6O3S2/c1-5-33-24(22(15(2)3)30-25(36)17-10-8-9-16(4)13-17)31-32-27(33)37-14-20(34)29-26-21(23(28)35)18-11-6-7-12-19(18)38-26/h8-10,13,15,22H,5-7,11-12,14H2,1-4H3,(H2,28,35)(H,29,34)(H,30,36)
InChIKeyLOILHSRGUCWGMW-UHFFFAOYSA-N
MW554.74 g/mol
LogP4.50
Rot. Bonds10

About 2-[[2-[[4-ethyl-5-[2-methyl-1-[(3-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[2-[[4-ethyl-5-[2-methyl-1-[(3-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3389883) has the molecular formula C27H34N6O3S2 and a molecular weight of 554.74 g/mol. Its IUPAC name is 2-[[2-[[4-ethyl-5-[2-methyl-1-[(3-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[[4-ethyl-5-[2-methyl-1-[(3-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID3389883
Molecular FormulaC27H34N6O3S2
Molecular Weight554.74 g/mol
Exact Mass554.21
IUPAC Name2-[[2-[[4-ethyl-5-[2-methyl-1-[(3-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nnc1C(NC(=O)c1cccc(C)c1)C(C)C
InChIInChI=1S/C27H34N6O3S2/c1-5-33-24(22(15(2)3)30-25(36)17-10-8-9-16(4)13-17)31-32-27(33)37-14-20(34)29-26-21(23(28)35)18-11-6-7-12-19(18)38-26/h8-10,13,15,22H,5-7,11-12,14H2,1-4H3,(H2,28,35)(H,29,34)(H,30,36)
InChIKeyLOILHSRGUCWGMW-UHFFFAOYSA-N
XLogP4.50
TPSA132.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.74
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[4-ethyl-5-[2-methyl-1-[(3-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]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

2-[[2-[[4-ethyl-5-[1-[(3-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4201814
N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
CID 126360392
ethyl 2-[[2-[[5-[(1R)-1-benzamido-2-methylpropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126355431
2-[[2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3170217
3-[[2-[[4-ethyl-5-[(1S)-2-methyl-1-[(3-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 124631094
N-[(1S)-1-[4-ethyl-5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
CID 1021133
ethyl 2-[[2-[[5-[(1S)-1-[(3,4-dichlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126362430
N-[1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
CID 2945719
ethyl 2-[[2-[[5-[(1R)-1-[(3,4-dichlorobenzoyl)amino]-2-methylpropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126361785
2-[[2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 29345249
propan-2-yl 2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17301555
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 16564610

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-ethyl-5-[2-methyl-1-[(3-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-[[4-ethyl-5-[2-methyl-1-[(3-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3389883) is 2-[[2-[[4-ethyl-5-[2-methyl-1-[(3-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[[4-ethyl-5-[2-methyl-1-[(3-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[[4-ethyl-5-[2-methyl-1-[(3-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nnc1C(NC(=O)c1cccc(C)c1)C(C)C.
What is the InChIKey of 2-[[2-[[4-ethyl-5-[2-methyl-1-[(3-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is LOILHSRGUCWGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O3S2/c1-5-33-24(22(15(2)3)30-25(36)17-10-8-9-16(4)13-17)31-32-27(33)37-14-20(34)29-26-21(23(28)35)18-11-6-7-12-19(18)38-26/h8-10,13,15,22H,5-7,11-12,14H2,1-4H3,(H2,28,35)(H,29,34)(H,30,36).
What are the key properties of 2-[[2-[[4-ethyl-5-[2-methyl-1-[(3-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-[[4-ethyl-5-[2-methyl-1-[(3-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 554.74 g/mol, XLogP of 4.50, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-ethyl-5-[2-methyl-1-[(3-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3389883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).