methyl 2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate

C22H24N4O3S2 — CID 19726814

IUPACmethyl 2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCn1c(SCC(=O)Nc2scc(-c3ccc(C)cc3)c2C(=O)OC)nnc1C1CC1
InChIInChI=1S/C22H24N4O3S2/c1-4-26-19(15-9-10-15)24-25-22(26)31-12-17(27)23-20-18(21(28)29-3)16(11-30-20)14-7-5-13(2)6-8-14/h5-8,11,15H,4,9-10,12H2,1-3H3,(H,23,27)
InChIKeyIVCOYKNVFTUEBH-UHFFFAOYSA-N
MW456.59 g/mol
LogP4.73
Rot. Bonds8

About methyl 2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate

methyl 2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 19726814) has the molecular formula C22H24N4O3S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is methyl 2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
PubChem CID19726814
Molecular FormulaC22H24N4O3S2
Molecular Weight456.59 g/mol
Exact Mass456.13
IUPAC Namemethyl 2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCn1c(SCC(=O)Nc2scc(-c3ccc(C)cc3)c2C(=O)OC)nnc1C1CC1
InChIInChI=1S/C22H24N4O3S2/c1-4-26-19(15-9-10-15)24-25-22(26)31-12-17(27)23-20-18(21(28)29-3)16(11-30-20)14-7-5-13(2)6-8-14/h5-8,11,15H,4,9-10,12H2,1-3H3,(H,23,27)
InChIKeyIVCOYKNVFTUEBH-UHFFFAOYSA-N
XLogP4.73
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 19726818
methyl 2-[[2-[(5-cyclopentyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 17303227
methyl 2-[[2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 17303302
methyl 2-[[2-[(5-cyclopentyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 17303250
methyl 2-[[2-[(5-cyclopropyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 19727042
methyl 4-(4-chlorophenyl)-2-[[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19726908
methyl 2-[[2-[[4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 17307566
methyl 2-[[2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 21165414
methyl 2-[[2-[[4-ethyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19720130
methyl 4-(2,5-dimethylphenyl)-2-[[2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19730216
methyl 4-(4-chlorophenyl)-2-[[2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 17303280
methyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 17303144

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (CID 19726814) is methyl 2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is CCn1c(SCC(=O)Nc2scc(-c3ccc(C)cc3)c2C(=O)OC)nnc1C1CC1.
What is the InChIKey of methyl 2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The InChIKey is IVCOYKNVFTUEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S2/c1-4-26-19(15-9-10-15)24-25-22(26)31-12-17(27)23-20-18(21(28)29-3)16(11-30-20)14-7-5-13(2)6-8-14/h5-8,11,15H,4,9-10,12H2,1-3H3,(H,23,27).
What are the key properties of methyl 2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
methyl 2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 456.59 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 19726814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).