2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]thiophene-2,4-dicarboxylate

C20H21N3O5S2 — CID 19509051

IUPAC2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cc(-c3cccs3)[nH]n2)c(C(=O)OC(C)C)c1C
InChIInChI=1S/C20H21N3O5S2/c1-5-27-20(26)16-11(4)15(19(25)28-10(2)3)18(30-16)21-17(24)13-9-12(22-23-13)14-7-6-8-29-14/h6-10H,5H2,1-4H3,(H,21,24)(H,22,23)
InChIKeyKSNCEGWNYIQLQG-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.50
Rot. Bonds7

About 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]thiophene-2,4-dicarboxylate

2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]thiophene-2,4-dicarboxylate (PubChem CID 19509051) has the molecular formula C20H21N3O5S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]thiophene-2,4-dicarboxylate
PubChem CID19509051
Molecular FormulaC20H21N3O5S2
Molecular Weight447.54 g/mol
Exact Mass447.09
IUPAC Name2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cc(-c3cccs3)[nH]n2)c(C(=O)OC(C)C)c1C
InChIInChI=1S/C20H21N3O5S2/c1-5-27-20(26)16-11(4)15(19(25)28-10(2)3)18(30-16)21-17(24)13-9-12(22-23-13)14-7-6-8-29-14/h6-10H,5H2,1-4H3,(H,21,24)(H,22,23)
InChIKeyKSNCEGWNYIQLQG-UHFFFAOYSA-N
XLogP4.50
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

propan-2-yl 5-carbamoyl-4-methyl-2-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]thiophene-3-carboxylate
CID 19509063
2-O-ethyl 4-O-propan-2-yl 5-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19514466
2-[3-[(5-ethoxycarbonyl-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504103
2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[1-(pyrazol-1-ylmethyl)pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19264515
ethyl 2-[[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19513885
2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 19479531
ethyl 1-phenyl-5-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]pyrazole-4-carboxylate
CID 19509067
4-O-ethyl 2-O-propan-2-yl 5-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19180816
N-(3-aminobutyl)-5-thiophen-2-yl-1H-pyrazole-3-carboxamide;hydrochloride
CID 119494825
2-O-ethyl 4-O-propan-2-yl 5-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19262732
4-O-ethyl 2-O-propan-2-yl 5-[(3,4-dichlorophenyl)carbamoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19187583
2-[5-[(5-ethoxycarbonyl-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19485897

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]thiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]thiophene-2,4-dicarboxylate (CID 19509051) is 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)c2cc(-c3cccs3)[nH]n2)c(C(=O)OC(C)C)c1C.
What is the InChIKey of 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]thiophene-2,4-dicarboxylate?
The InChIKey is KSNCEGWNYIQLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S2/c1-5-27-20(26)16-11(4)15(19(25)28-10(2)3)18(30-16)21-17(24)13-9-12(22-23-13)14-7-6-8-29-14/h6-10H,5H2,1-4H3,(H,21,24)(H,22,23).
What are the key properties of 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]thiophene-2,4-dicarboxylate?
2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]thiophene-2,4-dicarboxylate has a molecular weight of 447.54 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 19509051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).