methyl 2-[[2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C29H38N4O4S2 — CID 19639504

IUPACmethyl 2-[[2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCn1c(SCC(=O)Nc2sc3c(c2C(=O)OC)CCCCC3)nnc1C(C)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H38N4O4S2/c1-7-33-25(18(2)37-20-15-13-19(14-16-20)29(3,4)5)31-32-28(33)38-17-23(34)30-26-24(27(35)36-6)21-11-9-8-10-12-22(21)39-26/h13-16,18H,7-12,17H2,1-6H3,(H,30,34)
InChIKeyWHYHNSGZCVNZEP-UHFFFAOYSA-N
MW570.78 g/mol
LogP6.58
Rot. Bonds9

About methyl 2-[[2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

methyl 2-[[2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 19639504) has the molecular formula C29H38N4O4S2 and a molecular weight of 570.78 g/mol. Its IUPAC name is methyl 2-[[2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID19639504
Molecular FormulaC29H38N4O4S2
Molecular Weight570.78 g/mol
Exact Mass570.23
IUPAC Namemethyl 2-[[2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCn1c(SCC(=O)Nc2sc3c(c2C(=O)OC)CCCCC3)nnc1C(C)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H38N4O4S2/c1-7-33-25(18(2)37-20-15-13-19(14-16-20)29(3,4)5)31-32-28(33)38-17-23(34)30-26-24(27(35)36-6)21-11-9-8-10-12-22(21)39-26/h13-16,18H,7-12,17H2,1-6H3,(H,30,34)
InChIKeyWHYHNSGZCVNZEP-UHFFFAOYSA-N
XLogP6.58
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.78
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[2-[[4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19634892
ethyl 2-[[2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19640289
methyl 2-[[2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19637287
methyl 2-[[2-[[4-methyl-5-[1-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19636485
methyl 2-[[2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19639864
methyl 2-[[2-[[5-[1-(4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 17265609
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17306648
methyl 2-[[2-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19636819
methyl 2-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17306578
methyl 2-[[2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17306487
ethyl 2-[[2-[[5-[(4-tert-butylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 17264930
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-ethyl-5-[1-(4-fluorophenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17264619

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 19639504) is methyl 2-[[2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OC)CCCCC3)nnc1C(C)Oc1ccc(C(C)(C)C)cc1.
What is the InChIKey of methyl 2-[[2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is WHYHNSGZCVNZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O4S2/c1-7-33-25(18(2)37-20-15-13-19(14-16-20)29(3,4)5)31-32-28(33)38-17-23(34)30-26-24(27(35)36-6)21-11-9-8-10-12-22(21)39-26/h13-16,18H,7-12,17H2,1-6H3,(H,30,34).
What are the key properties of methyl 2-[[2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
methyl 2-[[2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 570.78 g/mol, XLogP of 6.58, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 19639504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).