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

C28H30N4O3S3 — CID 19642528

IUPACmethyl 2-[[2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCn1c(SCC(=O)Nc2sc3c(c2C(=O)OC)CCC(C)C3)nnc1-c1csc(C)c1-c1ccccc1
InChIInChI=1S/C28H30N4O3S3/c1-5-32-25(20-14-36-17(3)23(20)18-9-7-6-8-10-18)30-31-28(32)37-15-22(33)29-26-24(27(34)35-4)19-12-11-16(2)13-21(19)38-26/h6-10,14,16H,5,11-13,15H2,1-4H3,(H,29,33)
InChIKeyAXZPFJCMBCQRLE-UHFFFAOYSA-N
MW566.77 g/mol
LogP6.71
Rot. Bonds8

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

methyl 2-[[2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19642528) has the molecular formula C28H30N4O3S3 and a molecular weight of 566.77 g/mol. Its IUPAC name is methyl 2-[[2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19642528
Molecular FormulaC28H30N4O3S3
Molecular Weight566.77 g/mol
Exact Mass566.15
IUPAC Namemethyl 2-[[2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCn1c(SCC(=O)Nc2sc3c(c2C(=O)OC)CCC(C)C3)nnc1-c1csc(C)c1-c1ccccc1
InChIInChI=1S/C28H30N4O3S3/c1-5-32-25(20-14-36-17(3)23(20)18-9-7-6-8-10-18)30-31-28(32)37-15-22(33)29-26-24(27(34)35-4)19-12-11-16(2)13-21(19)38-26/h6-10,14,16H,5,11-13,15H2,1-4H3,(H,29,33)
InChIKeyAXZPFJCMBCQRLE-UHFFFAOYSA-N
XLogP6.71
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.77
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate 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

methyl 2-[[2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19722732
methyl 2-[[2-[[5-(4,5-dimethylthiophen-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19720867
methyl 2-[[2-[[4-ethyl-5-(4-ethyl-5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19721602
methyl 6-methyl-2-[[2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19642981
ethyl 2-[[2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17300689
methyl 2-[[2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17303072
methyl 2-[[2-[[5-[3-(dimethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17303913
methyl 2-[[2-[[4-methyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19642427
methyl 2-[[2-[[5-(4-cyclopentyloxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19642194
ethyl 2-[[2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19730196
methyl 2-[[2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19722867
ethyl 2-[[2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 17269253

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19642528) is methyl 2-[[2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OC)CCC(C)C3)nnc1-c1csc(C)c1-c1ccccc1.
What is the InChIKey of methyl 2-[[2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is AXZPFJCMBCQRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3S3/c1-5-32-25(20-14-36-17(3)23(20)18-9-7-6-8-10-18)30-31-28(32)37-15-22(33)29-26-24(27(34)35-4)19-12-11-16(2)13-21(19)38-26/h6-10,14,16H,5,11-13,15H2,1-4H3,(H,29,33).
What are the key properties of methyl 2-[[2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 566.77 g/mol, XLogP of 6.71, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19642528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).