methyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C15H17N3O3S — CID 841818

IUPACmethyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCn1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CCC3)n1
InChIInChI=1S/C15H17N3O3S/c1-3-18-8-7-10(17-18)13(19)16-14-12(15(20)21-2)9-5-4-6-11(9)22-14/h7-8H,3-6H2,1-2H3,(H,16,19)
InChIKeyYYAFEVBQBCKGEH-UHFFFAOYSA-N
MW319.39 g/mol
LogP2.49
Rot. Bonds4

About methyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 841818) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is methyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID841818
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Namemethyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCn1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CCC3)n1
InChIInChI=1S/C15H17N3O3S/c1-3-18-8-7-10(17-18)13(19)16-14-12(15(20)21-2)9-5-4-6-11(9)22-14/h7-8H,3-6H2,1-2H3,(H,16,19)
InChIKeyYYAFEVBQBCKGEH-UHFFFAOYSA-N
XLogP2.49
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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 4,5-dimethyl-2-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}thiophene-3-carboxylate
CID 573359
methyl 2-{[(1-ethyl-1H-pyrazol-4-yl)carbonyl]amino}-4,5-dimethyl-3-thiophenecarboxylate
CID 842132
ethyl 2-{[(4-bromo-1-ethyl-1H-pyrazol-5-yl)carbonyl]amino}-4,5-dimethyl-3-thiophenecarboxylate
CID 995662
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
ethyl 2-{[(4-nitro-1H-pyrazol-1-yl)acetyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1256349
2-[[(4-Chloro-1-methyl-3-pyrazolyl)-oxomethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester
CID 660359
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
methyl 2-[({4-nitro-1H-pyrazol-1-yl}acetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1012266
propyl 2-[(4-iodo-2-methylpyrazole-3-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1743274

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 841818) is methyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCn1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CCC3)n1.
What is the InChIKey of methyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is YYAFEVBQBCKGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-3-18-8-7-10(17-18)13(19)16-14-12(15(20)21-2)9-5-4-6-11(9)22-14/h7-8H,3-6H2,1-2H3,(H,16,19).
What are the key properties of methyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 319.39 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 841818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).