methyl 2-[(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C21H22N4O3S — CID 55762983

IUPACmethyl 2-[(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cnn(-c3ccccn3)c2C)sc2c1CCCCC2
InChIInChI=1S/C21H22N4O3S/c1-13-15(12-23-25(13)17-10-6-7-11-22-17)19(26)24-20-18(21(27)28-2)14-8-4-3-5-9-16(14)29-20/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,24,26)
InChIKeyYILBOCLHCKUHHO-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.95
Rot. Bonds4

About methyl 2-[(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

methyl 2-[(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 55762983) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is methyl 2-[(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID55762983
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Namemethyl 2-[(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cnn(-c3ccccn3)c2C)sc2c1CCCCC2
InChIInChI=1S/C21H22N4O3S/c1-13-15(12-23-25(13)17-10-6-7-11-22-17)19(26)24-20-18(21(27)28-2)14-8-4-3-5-9-16(14)29-20/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,24,26)
InChIKeyYILBOCLHCKUHHO-UHFFFAOYSA-N
XLogP3.95
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-(pyridine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19224257
methyl 2-[(2-pyridin-2-ylsulfanylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 8813197
5-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19494178
methyl 2-[(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]benzoate
CID 15944141
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
5-propan-2-yl-1-pyridin-2-yl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)pyrazole-4-carboxamide
CID 46427351
4-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496137
methyl 2-[(2-pyridin-2-ylsulfonylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 166357764
methyl 2-[(6-chloropyridine-3-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 52598426
propan-2-yl 2-[[2-[(3-propan-2-yloxycarbonyl-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 3455431
butan-2-yl 2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19473971
methyl N-[2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7521612

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 55762983) is methyl 2-[(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2cnn(-c3ccccn3)c2C)sc2c1CCCCC2.
What is the InChIKey of methyl 2-[(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is YILBOCLHCKUHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-13-15(12-23-25(13)17-10-6-7-11-22-17)19(26)24-20-18(21(27)28-2)14-8-4-3-5-9-16(14)29-20/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,24,26).
What are the key properties of methyl 2-[(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
methyl 2-[(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 410.50 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 55762983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).