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

C15H20N4O3S2 — CID 19717150

IUPACmethyl 2-[[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCn1c(SCC(=O)Nc2sccc2C(=O)OC)nnc1C(C)C
InChIInChI=1S/C15H20N4O3S2/c1-5-19-12(9(2)3)17-18-15(19)24-8-11(20)16-13-10(6-7-23-13)14(21)22-4/h6-7,9H,5,8H2,1-4H3,(H,16,20)
InChIKeyDXZMGCSLSCSNPY-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.00
Rot. Bonds7

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

methyl 2-[[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 19717150) has the molecular formula C15H20N4O3S2 and a molecular weight of 368.48 g/mol. Its IUPAC name is methyl 2-[[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
PubChem CID19717150
Molecular FormulaC15H20N4O3S2
Molecular Weight368.48 g/mol
Exact Mass368.10
IUPAC Namemethyl 2-[[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCn1c(SCC(=O)Nc2sccc2C(=O)OC)nnc1C(C)C
InChIInChI=1S/C15H20N4O3S2/c1-5-19-12(9(2)3)17-18-15(19)24-8-11(20)16-13-10(6-7-23-13)14(21)22-4/h6-7,9H,5,8H2,1-4H3,(H,16,20)
InChIKeyDXZMGCSLSCSNPY-UHFFFAOYSA-N
XLogP3.00
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[2-[[5-(4-ethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 17302126
ethyl 2-[[2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 24576288
methyl 2-[[2-[[4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 17307586
methyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 6470928
methyl 2-[[2-[[5-(5-bromofuran-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19725139
methyl 5-ethyl-2-[[2-[[4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19638993
methyl 2-[[2-[[5-(4-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19732233
2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 855728
N-(3-acetylphenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 653605
N-(3-cyanothiophen-2-yl)-2-[[4,5-di(propan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19717448
ethyl 2-[2-[[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 655853
N-benzyl-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 855198

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 19717150) is methyl 2-[[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate is CCn1c(SCC(=O)Nc2sccc2C(=O)OC)nnc1C(C)C.
What is the InChIKey of methyl 2-[[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is DXZMGCSLSCSNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3S2/c1-5-19-12(9(2)3)17-18-15(19)24-8-11(20)16-13-10(6-7-23-13)14(21)22-4/h6-7,9H,5,8H2,1-4H3,(H,16,20).
What are the key properties of methyl 2-[[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
methyl 2-[[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 368.48 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19717150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).