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

C15H16BrN3O3S — CID 1311001

IUPACmethyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCn1ncc(Br)c1C(=O)Nc1sc2c(c1C(=O)OC)CCC2
InChIInChI=1S/C15H16BrN3O3S/c1-3-19-12(9(16)7-17-19)13(20)18-14-11(15(21)22-2)8-5-4-6-10(8)23-14/h7H,3-6H2,1-2H3,(H,18,20)
InChIKeyZIXWTCDUSCPCSP-UHFFFAOYSA-N
MW398.28 g/mol
LogP3.25
Rot. Bonds4

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

methyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 1311001) has the molecular formula C15H16BrN3O3S and a molecular weight of 398.28 g/mol. Its IUPAC name is methyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID1311001
Molecular FormulaC15H16BrN3O3S
Molecular Weight398.28 g/mol
Exact Mass397.01
IUPAC Namemethyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCn1ncc(Br)c1C(=O)Nc1sc2c(c1C(=O)OC)CCC2
InChIInChI=1S/C15H16BrN3O3S/c1-3-19-12(9(16)7-17-19)13(20)18-14-11(15(21)22-2)8-5-4-6-10(8)23-14/h7H,3-6H2,1-2H3,(H,18,20)
InChIKeyZIXWTCDUSCPCSP-UHFFFAOYSA-N
XLogP3.25
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-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 4,5-dimethyl-2-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}thiophene-3-carboxylate
CID 573359
ethyl 2-{[(4-bromo-1-ethyl-1H-pyrazol-5-yl)carbonyl]amino}-4,5-dimethyl-3-thiophenecarboxylate
CID 995662
N-[3-(aminocarbonyl)-5,6-dihydro-4H-cyclopenta[b]thien-2-yl]-4-bromo-1-methyl-1H-pyrazole-3-carboxamide
CID 1028457
2-[[(4-Bromo-1-ethyl-3-pyrazolyl)-oxomethyl]amino]-4-phenyl-3-thiophenecarboxylic acid ethyl ester
CID 1316617
N-[3-(aminocarbonyl)-5,6-dihydro-4H-cyclopenta[b]thien-2-yl]-4-bromo-1-ethyl-1H-pyrazole-5-carboxamide
CID 2056596
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
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 1311001) is methyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCn1ncc(Br)c1C(=O)Nc1sc2c(c1C(=O)OC)CCC2.
What is the InChIKey of methyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is ZIXWTCDUSCPCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O3S/c1-3-19-12(9(16)7-17-19)13(20)18-14-11(15(21)22-2)8-5-4-6-10(8)23-14/h7H,3-6H2,1-2H3,(H,18,20).
What are the key properties of methyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 398.28 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 1311001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).