ethyl 2-[[(2R)-2-[[4-butyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C26H33N5O4S3 — CID 98229426

IUPACethyl 2-[[(2R)-2-[[4-butyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCCn1c(CNC(=O)c2cccs2)nnc1S[C@H](C)C(=O)Nc1sc2c(c1C(=O)OCC)CCCC2
InChIInChI=1S/C26H33N5O4S3/c1-4-6-13-31-20(15-27-23(33)19-12-9-14-36-19)29-30-26(31)37-16(3)22(32)28-24-21(25(34)35-5-2)17-10-7-8-11-18(17)38-24/h9,12,14,16H,4-8,10-11,13,15H2,1-3H3,(H,27,33)(H,28,32)/t16-/m1/s1
InChIKeyZZXZJHUJXSHKHY-MRXNPFEDSA-N
MW575.78 g/mol
LogP5.31
Rot. Bonds12

About ethyl 2-[[(2R)-2-[[4-butyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[(2R)-2-[[4-butyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 98229426) has the molecular formula C26H33N5O4S3 and a molecular weight of 575.78 g/mol. Its IUPAC name is ethyl 2-[[(2R)-2-[[4-butyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2R)-2-[[4-butyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID98229426
Molecular FormulaC26H33N5O4S3
Molecular Weight575.78 g/mol
Exact Mass575.17
IUPAC Nameethyl 2-[[(2R)-2-[[4-butyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCCn1c(CNC(=O)c2cccs2)nnc1S[C@H](C)C(=O)Nc1sc2c(c1C(=O)OCC)CCCC2
InChIInChI=1S/C26H33N5O4S3/c1-4-6-13-31-20(15-27-23(33)19-12-9-14-36-19)29-30-26(31)37-16(3)22(32)28-24-21(25(34)35-5-2)17-10-7-8-11-18(17)38-24/h9,12,14,16H,4-8,10-11,13,15H2,1-3H3,(H,27,33)(H,28,32)/t16-/m1/s1
InChIKeyZZXZJHUJXSHKHY-MRXNPFEDSA-N
XLogP5.31
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.78
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[[(2R)-2-[[4-butyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[2-[[4-butyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5045669
ethyl 2-[[(2R)-2-[[4-benzyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 98229403
ethyl 2-[[2-[[4-butyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5096504
ethyl 2-[[(2S)-2-[[4-butyl-5-[[(3,4-dimethylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 98229491
ethyl 2-[2-[[4-butyl-5-[[(2-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4533655
ethyl 2-[[(2R)-2-[[4-butyl-5-[[(3,4-dimethoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 99657409
ethyl 2-[[(2R)-2-[[4-(2,5-dimethylphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98229769
ethyl 2-[[(2S)-2-[[4-butyl-5-[[(3,4-dimethoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 98229849
ethyl 2-[[(2R)-2-[[4-(3-methylphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 98229759
diethyl 3-methyl-5-[[(2R)-2-[[4-(2-phenylethyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-2,4-dicarboxylate
CID 99657108
ethyl 2-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4163677
ethyl 2-[2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3710908

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R)-2-[[4-butyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(2R)-2-[[4-butyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 98229426) is ethyl 2-[[(2R)-2-[[4-butyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(2R)-2-[[4-butyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(2R)-2-[[4-butyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCCCn1c(CNC(=O)c2cccs2)nnc1S[C@H](C)C(=O)Nc1sc2c(c1C(=O)OCC)CCCC2.
What is the InChIKey of ethyl 2-[[(2R)-2-[[4-butyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is ZZXZJHUJXSHKHY-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H33N5O4S3/c1-4-6-13-31-20(15-27-23(33)19-12-9-14-36-19)29-30-26(31)37-16(3)22(32)28-24-21(25(34)35-5-2)17-10-7-8-11-18(17)38-24/h9,12,14,16H,4-8,10-11,13,15H2,1-3H3,(H,27,33)(H,28,32)/t16-/m1/s1.
What are the key properties of ethyl 2-[[(2R)-2-[[4-butyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[(2R)-2-[[4-butyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 575.78 g/mol, XLogP of 5.31, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2R)-2-[[4-butyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 98229426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).