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

C21H24N4O3S3 — CID 19717587

IUPACmethyl 2-[[2-[[4-methyl-5-(5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nnc(-c3csc(C)c3)n2C)sc2c1CCCCC2
InChIInChI=1S/C21H24N4O3S3/c1-12-9-13(10-29-12)18-23-24-21(25(18)2)30-11-16(26)22-19-17(20(27)28-3)14-7-5-4-6-8-15(14)31-19/h9-10H,4-8,11H2,1-3H3,(H,22,26)
InChIKeyPMIRSUIYCKXTEF-UHFFFAOYSA-N
MW476.65 g/mol
LogP4.70
Rot. Bonds6

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

methyl 2-[[2-[[4-methyl-5-(5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 19717587) has the molecular formula C21H24N4O3S3 and a molecular weight of 476.65 g/mol. Its IUPAC name is methyl 2-[[2-[[4-methyl-5-(5-methylthiophen-3-yl)-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-[[4-methyl-5-(5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID19717587
Molecular FormulaC21H24N4O3S3
Molecular Weight476.65 g/mol
Exact Mass476.10
IUPAC Namemethyl 2-[[2-[[4-methyl-5-(5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nnc(-c3csc(C)c3)n2C)sc2c1CCCCC2
InChIInChI=1S/C21H24N4O3S3/c1-12-9-13(10-29-12)18-23-24-21(25(18)2)30-11-16(26)22-19-17(20(27)28-3)14-7-5-4-6-8-15(14)31-19/h9-10H,4-8,11H2,1-3H3,(H,22,26)
InChIKeyPMIRSUIYCKXTEF-UHFFFAOYSA-N
XLogP4.70
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.65
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[2-[[4-methyl-5-(5-methylthiophen-3-yl)-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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Related Compounds

methyl 2-[[2-[[4-methyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19719966
methyl 2-[[2-[[4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19719188
methyl 2-[[2-[[5-(5-ethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19718434
methyl 2-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19730147
methyl 2-[[2-[[5-(5-methylthiophen-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 19717853
methyl 2-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19725419
methyl 2-[[2-[[4-methyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 17307539
methyl 2-[[2-[[5-(4-butoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 17302161
methyl 2-[[2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 17267733
methyl 2-[[2-[[4-methyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19642765
methyl 2-[[2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19719345
ethyl 2-[[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19729598

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[4-methyl-5-(5-methylthiophen-3-yl)-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-[[4-methyl-5-(5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 19717587) is methyl 2-[[2-[[4-methyl-5-(5-methylthiophen-3-yl)-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-[[4-methyl-5-(5-methylthiophen-3-yl)-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-[[4-methyl-5-(5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSc2nnc(-c3csc(C)c3)n2C)sc2c1CCCCC2.
What is the InChIKey of methyl 2-[[2-[[4-methyl-5-(5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is PMIRSUIYCKXTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S3/c1-12-9-13(10-29-12)18-23-24-21(25(18)2)30-11-16(26)22-19-17(20(27)28-3)14-7-5-4-6-8-15(14)31-19/h9-10H,4-8,11H2,1-3H3,(H,22,26).
What are the key properties of methyl 2-[[2-[[4-methyl-5-(5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
methyl 2-[[2-[[4-methyl-5-(5-methylthiophen-3-yl)-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 476.65 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[4-methyl-5-(5-methylthiophen-3-yl)-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 19717587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).