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

C16H19N3O3S — CID 752809

IUPACethyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccn(CC)n2)sc2c1CCC2
InChIInChI=1S/C16H19N3O3S/c1-3-19-9-8-11(18-19)14(20)17-15-13(16(21)22-4-2)10-6-5-7-12(10)23-15/h8-9H,3-7H2,1-2H3,(H,17,20)
InChIKeyGCASPVCPPKSKBG-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.88
Rot. Bonds5

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

ethyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 752809) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is ethyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID752809
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Nameethyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccn(CC)n2)sc2c1CCC2
InChIInChI=1S/C16H19N3O3S/c1-3-19-9-8-11(18-19)14(20)17-15-13(16(21)22-4-2)10-6-5-7-12(10)23-15/h8-9H,3-7H2,1-2H3,(H,17,20)
InChIKeyGCASPVCPPKSKBG-UHFFFAOYSA-N
XLogP2.88
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 752809) is ethyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccn(CC)n2)sc2c1CCC2.
What is the InChIKey of ethyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is GCASPVCPPKSKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-3-19-9-8-11(18-19)14(20)17-15-13(16(21)22-4-2)10-6-5-7-12(10)23-15/h8-9H,3-7H2,1-2H3,(H,17,20).
What are the key properties of ethyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 333.41 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 752809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).