2-[3-[(5-ethoxycarbonyl-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid

C19H23N3O7S — CID 19504103

IUPAC2-[3-[(5-ethoxycarbonyl-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCCOC(=O)c1sc(NC(=O)c2ccn(C(C)C(=O)O)n2)c(C(=O)OC(C)C)c1C
InChIInChI=1S/C19H23N3O7S/c1-6-28-19(27)14-10(4)13(18(26)29-9(2)3)16(30-14)20-15(23)12-7-8-22(21-12)11(5)17(24)25/h7-9,11H,6H2,1-5H3,(H,20,23)(H,24,25)
InChIKeyHRWYEOMVHFUYGZ-UHFFFAOYSA-N
MW437.47 g/mol
LogP2.89
Rot. Bonds8

About 2-[3-[(5-ethoxycarbonyl-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid

2-[3-[(5-ethoxycarbonyl-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 19504103) has the molecular formula C19H23N3O7S and a molecular weight of 437.47 g/mol. Its IUPAC name is 2-[3-[(5-ethoxycarbonyl-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[3-[(5-ethoxycarbonyl-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
PubChem CID19504103
Molecular FormulaC19H23N3O7S
Molecular Weight437.47 g/mol
Exact Mass437.13
IUPAC Name2-[3-[(5-ethoxycarbonyl-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCCOC(=O)c1sc(NC(=O)c2ccn(C(C)C(=O)O)n2)c(C(=O)OC(C)C)c1C
InChIInChI=1S/C19H23N3O7S/c1-6-28-19(27)14-10(4)13(18(26)29-9(2)3)16(30-14)20-15(23)12-7-8-22(21-12)11(5)17(24)25/h7-9,11H,6H2,1-5H3,(H,20,23)(H,24,25)
InChIKeyHRWYEOMVHFUYGZ-UHFFFAOYSA-N
XLogP2.89
TPSA136.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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
2-[5-[(5-ethoxycarbonyl-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19485897
2-O-ethyl 4-O-methyl 3-methyl-5-[(1-methylpyrazole-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 19262458
2-O-ethyl 4-O-propan-2-yl 5-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19262732
2-O-ethyl 4-O-propan-2-yl 5-[(4-iodo-1-methylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19261922
2-[4-[(5-ethoxycarbonyl-3-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19502936
ethyl 5-acetyl-4-methyl-2-[(1-methylpyrazole-3-carbonyl)amino]thiophene-3-carboxylate
CID 19262460
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
3-[5-[(5-ethoxycarbonyl-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19490036
diethyl 3-methyl-5-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19275848
2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 19530779
2-O-ethyl 4-O-propan-2-yl 5-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19539358

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-ethoxycarbonyl-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-[3-[(5-ethoxycarbonyl-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid (CID 19504103) is 2-[3-[(5-ethoxycarbonyl-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[3-[(5-ethoxycarbonyl-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[3-[(5-ethoxycarbonyl-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid is CCOC(=O)c1sc(NC(=O)c2ccn(C(C)C(=O)O)n2)c(C(=O)OC(C)C)c1C.
What is the InChIKey of 2-[3-[(5-ethoxycarbonyl-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is HRWYEOMVHFUYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O7S/c1-6-28-19(27)14-10(4)13(18(26)29-9(2)3)16(30-14)20-15(23)12-7-8-22(21-12)11(5)17(24)25/h7-9,11H,6H2,1-5H3,(H,20,23)(H,24,25).
What are the key properties of 2-[3-[(5-ethoxycarbonyl-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid?
2-[3-[(5-ethoxycarbonyl-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 437.47 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-ethoxycarbonyl-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19504103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).