ethyl 5-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-3-carboxylate

C16H18N4O4S — CID 4184672

IUPACethyl 5-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(=O)Nc2sc3c(c2C(N)=O)CCC3)n(C)n1
InChIInChI=1S/C16H18N4O4S/c1-3-24-16(23)9-7-10(20(2)19-9)14(22)18-15-12(13(17)21)8-5-4-6-11(8)25-15/h7H,3-6H2,1-2H3,(H2,17,21)(H,18,22)
InChIKeyMQZNXHMTNNGHRG-UHFFFAOYSA-N
MW362.41 g/mol
LogP1.50
Rot. Bonds5

About ethyl 5-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-3-carboxylate

ethyl 5-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-3-carboxylate (PubChem CID 4184672) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is ethyl 5-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-3-carboxylate
PubChem CID4184672
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Nameethyl 5-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(=O)Nc2sc3c(c2C(N)=O)CCC3)n(C)n1
InChIInChI=1S/C16H18N4O4S/c1-3-24-16(23)9-7-10(20(2)19-9)14(22)18-15-12(13(17)21)8-5-4-6-11(8)25-15/h7H,3-6H2,1-2H3,(H2,17,21)(H,18,22)
InChIKeyMQZNXHMTNNGHRG-UHFFFAOYSA-N
XLogP1.50
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 5-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-3-carboxylate with MolForge

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Related Compounds

ethyl 1-methyl-5-[(3-propan-2-yloxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]pyrazole-3-carboxylate
CID 4765151
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 4766382
ethyl 2-(1,3-thiazole-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 84561013
ethyl 2-[(3,4,5-trimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1115914
2-[(3,4,5-trimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1159707
ethyl 2-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3271025
ethyl 2-[(3,4-dimethylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 708969
2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 16847602
ethyl 2-[[3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-2,4,6-trimethylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4307959
5-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19494256
butan-2-yl 2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19279632
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-chloro-1-methylpyrazole-5-carboxamide
CID 19578993

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-3-carboxylate (CID 4184672) is ethyl 5-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-3-carboxylate is CCOC(=O)c1cc(C(=O)Nc2sc3c(c2C(N)=O)CCC3)n(C)n1.
What is the InChIKey of ethyl 5-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-3-carboxylate?
The InChIKey is MQZNXHMTNNGHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S/c1-3-24-16(23)9-7-10(20(2)19-9)14(22)18-15-12(13(17)21)8-5-4-6-11(8)25-15/h7H,3-6H2,1-2H3,(H2,17,21)(H,18,22).
What are the key properties of ethyl 5-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-3-carboxylate?
ethyl 5-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-3-carboxylate has a molecular weight of 362.41 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 4184672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).