methyl 6-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C14H17N5O2S2 — CID 2955805

IUPACmethyl 6-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nn2cnnc2)sc2c1CCC(C)C2
InChIInChI=1S/C14H17N5O2S2/c1-8-3-4-9-10(5-8)23-12(11(9)13(20)21-2)17-14(22)18-19-6-15-16-7-19/h6-8H,3-5H2,1-2H3,(H2,17,18,22)
InChIKeyKZDYCOCFNWBCOU-UHFFFAOYSA-N
MW351.46 g/mol
LogP2.19
Rot. Bonds3

About methyl 6-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 6-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2955805) has the molecular formula C14H17N5O2S2 and a molecular weight of 351.46 g/mol. Its IUPAC name is methyl 6-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2955805
Molecular FormulaC14H17N5O2S2
Molecular Weight351.46 g/mol
Exact Mass351.08
IUPAC Namemethyl 6-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nn2cnnc2)sc2c1CCC(C)C2
InChIInChI=1S/C14H17N5O2S2/c1-8-3-4-9-10(5-8)23-12(11(9)13(20)21-2)17-14(22)18-19-6-15-16-7-19/h6-8H,3-5H2,1-2H3,(H2,17,18,22)
InChIKeyKZDYCOCFNWBCOU-UHFFFAOYSA-N
XLogP2.19
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.46
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 6-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-(1H-tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 890370
Ethyl 6-methyl-2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2872175
methyl 6-methyl-2-{[(3-nitro-1H-1,2,4-triazol-1-yl)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3574126
propan-2-yl 2-({[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2099730
ethyl 2-{[(4H-1,2,4-triazol-4-ylamino)carbonothioyl]amino}-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 2211557
methyl 5-(diethylcarbamoyl)-4-methyl-2-[(4H-1,2,4-triazol-4-ylcarbamothioyl)amino]thiophene-3-carboxylate
CID 2212063
ethyl 5-phenyl-2-[(4H-1,2,4-triazol-4-ylcarbamothioyl)amino]thiophene-3-carboxylate
CID 2210287
Ethyl 2-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4579697
ethyl 2-({[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1041526
ethyl 6-methyl-2-({[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4017682
ethyl 2-({[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1644305
ethyl 2-{[(4H-1,2,4-triazol-3-ylsulfanyl)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2194493

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 6-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2955805) is methyl 6-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 6-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 6-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=S)Nn2cnnc2)sc2c1CCC(C)C2.
What is the InChIKey of methyl 6-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is KZDYCOCFNWBCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2S2/c1-8-3-4-9-10(5-8)23-12(11(9)13(20)21-2)17-14(22)18-19-6-15-16-7-19/h6-8H,3-5H2,1-2H3,(H2,17,18,22).
What are the key properties of methyl 6-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 6-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 351.46 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2955805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).