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

C29H39N5O5S2 — CID 23795822

IUPACethyl 6-tert-butyl-2-[[2-[[4-butyl-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1sc2c(c1C(=O)OCC)CCC(C(C)(C)C)C2
InChIInChI=1S/C29H39N5O5S2/c1-6-8-13-34-22(16-30-25(36)20-10-9-14-39-20)32-33-28(34)40-17-23(35)31-26-24(27(37)38-7-2)19-12-11-18(29(3,4)5)15-21(19)41-26/h9-10,14,18H,6-8,11-13,15-17H2,1-5H3,(H,30,36)(H,31,35)
InChIKeyDEUBYDZHCASTPG-UHFFFAOYSA-N
MW601.80 g/mol
LogP5.72
Rot. Bonds12

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

ethyl 6-tert-butyl-2-[[2-[[4-butyl-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 23795822) has the molecular formula C29H39N5O5S2 and a molecular weight of 601.80 g/mol. Its IUPAC name is ethyl 6-tert-butyl-2-[[2-[[4-butyl-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-tert-butyl-2-[[2-[[4-butyl-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID23795822
Molecular FormulaC29H39N5O5S2
Molecular Weight601.80 g/mol
Exact Mass601.24
IUPAC Nameethyl 6-tert-butyl-2-[[2-[[4-butyl-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1sc2c(c1C(=O)OCC)CCC(C(C)(C)C)C2
InChIInChI=1S/C29H39N5O5S2/c1-6-8-13-34-22(16-30-25(36)20-10-9-14-39-20)32-33-28(34)40-17-23(35)31-26-24(27(37)38-7-2)19-12-11-18(29(3,4)5)15-21(19)41-26/h9-10,14,18H,6-8,11-13,15-17H2,1-5H3,(H,30,36)(H,31,35)
InChIKeyDEUBYDZHCASTPG-UHFFFAOYSA-N
XLogP5.72
TPSA128.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.80
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 6-tert-butyl-2-[[2-[[4-butyl-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]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-benzyl-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3602322
ethyl 2-[[2-[[4-cyclohexyl-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4520087
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-[[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-[[2-[[4-butyl-5-[[(3-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3320817
ethyl 2-[[2-[[4-(4-bromophenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3434163
ethyl 2-[[2-[[4-(2,3-dimethylphenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5064290
ethyl 2-[[2-[[4-butyl-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4526786
ethyl 2-[[2-[[5-[[(2-phenylacetyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4290513
ethyl 2-[[2-[[5-[(furan-2-carbonylamino)methyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3349027
ethyl 2-[[2-(3-aminophenyl)sulfanylacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18894571
ethyl 6-tert-butyl-2-[[2-[3-(furan-2-carbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18910403

Frequently Asked Questions

What is the IUPAC name of ethyl 6-tert-butyl-2-[[2-[[4-butyl-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 6-tert-butyl-2-[[2-[[4-butyl-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 23795822) is ethyl 6-tert-butyl-2-[[2-[[4-butyl-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 6-tert-butyl-2-[[2-[[4-butyl-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 6-tert-butyl-2-[[2-[[4-butyl-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCCCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1sc2c(c1C(=O)OCC)CCC(C(C)(C)C)C2.
What is the InChIKey of ethyl 6-tert-butyl-2-[[2-[[4-butyl-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is DEUBYDZHCASTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O5S2/c1-6-8-13-34-22(16-30-25(36)20-10-9-14-39-20)32-33-28(34)40-17-23(35)31-26-24(27(37)38-7-2)19-12-11-18(29(3,4)5)15-21(19)41-26/h9-10,14,18H,6-8,11-13,15-17H2,1-5H3,(H,30,36)(H,31,35).
What are the key properties of ethyl 6-tert-butyl-2-[[2-[[4-butyl-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 6-tert-butyl-2-[[2-[[4-butyl-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 601.80 g/mol, XLogP of 5.72, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-tert-butyl-2-[[2-[[4-butyl-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 23795822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).