methyl 2-(2H-triazole-4-carbonylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

C12H13N5O3S — CID 63283108

IUPACmethyl 2-(2H-triazole-4-carbonylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cn[nH]n2)sc2c1CCNC2
InChIInChI=1S/C12H13N5O3S/c1-20-12(19)9-6-2-3-13-5-8(6)21-11(9)15-10(18)7-4-14-17-16-7/h4,13H,2-3,5H2,1H3,(H,15,18)(H,14,16,17)
InChIKeyVBCYEVLBBHVZGS-UHFFFAOYSA-N
MW307.34 g/mol
LogP0.55
Rot. Bonds3

About methyl 2-(2H-triazole-4-carbonylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

methyl 2-(2H-triazole-4-carbonylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate (PubChem CID 63283108) has the molecular formula C12H13N5O3S and a molecular weight of 307.34 g/mol. Its IUPAC name is methyl 2-(2H-triazole-4-carbonylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2H-triazole-4-carbonylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
PubChem CID63283108
Molecular FormulaC12H13N5O3S
Molecular Weight307.34 g/mol
Exact Mass307.07
IUPAC Namemethyl 2-(2H-triazole-4-carbonylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cn[nH]n2)sc2c1CCNC2
InChIInChI=1S/C12H13N5O3S/c1-20-12(19)9-6-2-3-13-5-8(6)21-11(9)15-10(18)7-4-14-17-16-7/h4,13H,2-3,5H2,1H3,(H,15,18)(H,14,16,17)
InChIKeyVBCYEVLBBHVZGS-UHFFFAOYSA-N
XLogP0.55
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 2-(2H-triazole-4-carbonylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate with MolForge

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Related Compounds

methyl 2-(1H-pyrazole-4-carbonylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 43599773
methyl 2-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 90396396
methyl 2-(pyridine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19224257
N-[3-(4-methoxybenzoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide
CID 2814699
methyl 2-[[4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3374203
methyl 2-[(4,6-dimethylpyridine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19224390
methyl 2-(2,5-dioxopyrrolidin-1-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 61354175
methyl 2-[(6-chloropyridine-3-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 52598426
methyl 2-[[6-[[3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5070836
2-(2-oxopropanoylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
CID 142049270
1-[2-(3-methylbuta-1,3-dien-2-ylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]ethanone
CID 142107248
methyl 6-acetyl-2-(pyrazine-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43950307

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2H-triazole-4-carbonylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 2-(2H-triazole-4-carbonylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate (CID 63283108) is methyl 2-(2H-triazole-4-carbonylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(2H-triazole-4-carbonylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(2H-triazole-4-carbonylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(NC(=O)c2cn[nH]n2)sc2c1CCNC2.
What is the InChIKey of methyl 2-(2H-triazole-4-carbonylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is VBCYEVLBBHVZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3S/c1-20-12(19)9-6-2-3-13-5-8(6)21-11(9)15-10(18)7-4-14-17-16-7/h4,13H,2-3,5H2,1H3,(H,15,18)(H,14,16,17).
What are the key properties of methyl 2-(2H-triazole-4-carbonylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate?
methyl 2-(2H-triazole-4-carbonylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 307.34 g/mol, XLogP of 0.55, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2H-triazole-4-carbonylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 63283108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).