methyl 2-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C15H16ClN3O3S — CID 660359

IUPACmethyl 2-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2nn(C)cc2Cl)sc2c1CCCC2
InChIInChI=1S/C15H16ClN3O3S/c1-19-7-9(16)12(18-19)13(20)17-14-11(15(21)22-2)8-5-3-4-6-10(8)23-14/h7H,3-6H2,1-2H3,(H,17,20)
InChIKeyVXGYSHUXSLXNGW-UHFFFAOYSA-N
MW353.83 g/mol
LogP3.05
Rot. Bonds3

About methyl 2-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 660359) has the molecular formula C15H16ClN3O3S and a molecular weight of 353.83 g/mol. Its IUPAC name is methyl 2-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID660359
Molecular FormulaC15H16ClN3O3S
Molecular Weight353.83 g/mol
Exact Mass353.06
IUPAC Namemethyl 2-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2nn(C)cc2Cl)sc2c1CCCC2
InChIInChI=1S/C15H16ClN3O3S/c1-19-7-9(16)12(18-19)13(20)17-14-11(15(21)22-2)8-5-3-4-6-10(8)23-14/h7H,3-6H2,1-2H3,(H,17,20)
InChIKeyVXGYSHUXSLXNGW-UHFFFAOYSA-N
XLogP3.05
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-{[(1-methyl-1H-pyrazol-3-yl)carbonyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4668907
methyl 2-{[(4-bromo-1-ethyl-1H-pyrazol-5-yl)carbonyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1311001
2-[[(4-Bromo-1-ethyl-3-pyrazolyl)-oxomethyl]amino]-4-phenyl-3-thiophenecarboxylic acid ethyl ester
CID 1316617
ethyl 2-{[(1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2056597
methyl 2-{[(4-chloro-1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-4,5-dimethyl-3-thiophenecarboxylate
CID 6466787
methyl 2-{[(1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 841818
ethyl 2-{[(4-bromo-1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 995089
propyl 2-[(4-iodo-2-methylpyrazole-3-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1743274
ethyl 2-{[(1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 752809
ethyl 2-(1-methyl-1H-pyrazole-5-carboxamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 831280
methyl 2-({[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 996334
methyl 2-({[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl](methyl)carbamothioyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2957123

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 660359) is methyl 2-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2nn(C)cc2Cl)sc2c1CCCC2.
What is the InChIKey of methyl 2-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is VXGYSHUXSLXNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3S/c1-19-7-9(16)12(18-19)13(20)17-14-11(15(21)22-2)8-5-3-4-6-10(8)23-14/h7H,3-6H2,1-2H3,(H,17,20).
What are the key properties of methyl 2-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 353.83 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 660359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).