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

C19H23N3O5S — CID 4765151

IUPACethyl 1-methyl-5-[(3-propan-2-yloxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(=O)Nc2sc3c(c2C(=O)OC(C)C)CCC3)n(C)n1
InChIInChI=1S/C19H23N3O5S/c1-5-26-18(24)12-9-13(22(4)21-12)16(23)20-17-15(19(25)27-10(2)3)11-7-6-8-14(11)28-17/h9-10H,5-8H2,1-4H3,(H,20,23)
InChIKeyHHOMCQFNYMTZRG-UHFFFAOYSA-N
MW405.48 g/mol
LogP2.96
Rot. Bonds6

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

ethyl 1-methyl-5-[(3-propan-2-yloxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]pyrazole-3-carboxylate (PubChem CID 4765151) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is ethyl 1-methyl-5-[(3-propan-2-yloxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-[(3-propan-2-yloxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]pyrazole-3-carboxylate
PubChem CID4765151
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Nameethyl 1-methyl-5-[(3-propan-2-yloxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(=O)Nc2sc3c(c2C(=O)OC(C)C)CCC3)n(C)n1
InChIInChI=1S/C19H23N3O5S/c1-5-26-18(24)12-9-13(22(4)21-12)16(23)20-17-15(19(25)27-10(2)3)11-7-6-8-14(11)28-17/h9-10H,5-8H2,1-4H3,(H,20,23)
InChIKeyHHOMCQFNYMTZRG-UHFFFAOYSA-N
XLogP2.96
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-3-carboxylate
CID 4184672
butan-2-yl 2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19279632
butan-2-yl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19477514
ethyl 2-[(3,4,5-trimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1115914
propan-2-yl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19553866
[1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 46693553
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
ethyl 2-(1,3-thiazole-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 84561013
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
propan-2-yl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5191274
5-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19494256

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-[(3-propan-2-yloxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-methyl-5-[(3-propan-2-yloxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]pyrazole-3-carboxylate (CID 4765151) is ethyl 1-methyl-5-[(3-propan-2-yloxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-[(3-propan-2-yloxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-[(3-propan-2-yloxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(C(=O)Nc2sc3c(c2C(=O)OC(C)C)CCC3)n(C)n1.
What is the InChIKey of ethyl 1-methyl-5-[(3-propan-2-yloxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]pyrazole-3-carboxylate?
The InChIKey is HHOMCQFNYMTZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-5-26-18(24)12-9-13(22(4)21-12)16(23)20-17-15(19(25)27-10(2)3)11-7-6-8-14(11)28-17/h9-10H,5-8H2,1-4H3,(H,20,23).
What are the key properties of ethyl 1-methyl-5-[(3-propan-2-yloxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]pyrazole-3-carboxylate?
ethyl 1-methyl-5-[(3-propan-2-yloxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]pyrazole-3-carboxylate has a molecular weight of 405.48 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-[(3-propan-2-yloxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]pyrazole-3-carboxylate is sourced from PubChem (CID 4765151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).