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

C29H37N5O6S2 — CID 98229849

IUPACethyl 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
SMILESCCCCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1S[C@@H](C)C(=O)Nc1sc2c(c1C(=O)OCC)CCC2
InChIInChI=1S/C29H37N5O6S2/c1-6-8-14-34-23(16-30-26(36)18-12-13-20(38-4)21(15-18)39-5)32-33-29(34)41-17(3)25(35)31-27-24(28(37)40-7-2)19-10-9-11-22(19)42-27/h12-13,15,17H,6-11,14,16H2,1-5H3,(H,30,36)(H,31,35)/t17-/m0/s1
InChIKeyFHJWLWRBDUEGTM-KRWDZBQOSA-N
MW615.78 g/mol
LogP4.87
Rot. Bonds14

About 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

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 (PubChem CID 98229849) has the molecular formula C29H37N5O6S2 and a molecular weight of 615.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID98229849
Molecular FormulaC29H37N5O6S2
Molecular Weight615.78 g/mol
Exact Mass615.22
IUPAC Nameethyl 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
SMILESCCCCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1S[C@@H](C)C(=O)Nc1sc2c(c1C(=O)OCC)CCC2
InChIInChI=1S/C29H37N5O6S2/c1-6-8-14-34-23(16-30-26(36)18-12-13-20(38-4)21(15-18)39-5)32-33-29(34)41-17(3)25(35)31-27-24(28(37)40-7-2)19-10-9-11-22(19)42-27/h12-13,15,17H,6-11,14,16H2,1-5H3,(H,30,36)(H,31,35)/t17-/m0/s1
InChIKeyFHJWLWRBDUEGTM-KRWDZBQOSA-N
XLogP4.87
TPSA133.67 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.78
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-[[(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-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 99657394
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
ethyl 2-[[(2S)-2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 99657419
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
ethyl 2-[2-[[5-[[(3-methoxybenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5086230
ethyl 2-[[(2R)-2-[[4-benzyl-5-[[(3,5-dimethoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 99656865
ethyl 2-[[(2R)-2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 98229504
ethyl 2-[[(2R)-2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 99656814
ethyl 2-[2-[[4-methyl-5-[[(4-methyl-3-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3603877

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1S[C@@H](C)C(=O)Nc1sc2c(c1C(=O)OCC)CCC2.
What is the InChIKey of 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?
The InChIKey is FHJWLWRBDUEGTM-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H37N5O6S2/c1-6-8-14-34-23(16-30-26(36)18-12-13-20(38-4)21(15-18)39-5)32-33-29(34)41-17(3)25(35)31-27-24(28(37)40-7-2)19-10-9-11-22(19)42-27/h12-13,15,17H,6-11,14,16H2,1-5H3,(H,30,36)(H,31,35)/t17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 615.78 g/mol, XLogP of 4.87, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98229849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).