ethyl 5-carbamoyl-4-methyl-2-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]thiophene-3-carboxylate

C20H17N5O4S2 — CID 19416686

IUPACethyl 5-carbamoyl-4-methyl-2-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cnn3c(-c4cccs4)ccnc23)sc(C(N)=O)c1C
InChIInChI=1S/C20H17N5O4S2/c1-3-29-20(28)14-10(2)15(16(21)26)31-19(14)24-18(27)11-9-23-25-12(6-7-22-17(11)25)13-5-4-8-30-13/h4-9H,3H2,1-2H3,(H2,21,26)(H,24,27)
InChIKeyOXIDRKIKOIUJEM-UHFFFAOYSA-N
MW455.52 g/mol
LogP3.36
Rot. Bonds6

About ethyl 5-carbamoyl-4-methyl-2-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]thiophene-3-carboxylate

ethyl 5-carbamoyl-4-methyl-2-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]thiophene-3-carboxylate (PubChem CID 19416686) has the molecular formula C20H17N5O4S2 and a molecular weight of 455.52 g/mol. Its IUPAC name is ethyl 5-carbamoyl-4-methyl-2-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-carbamoyl-4-methyl-2-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]thiophene-3-carboxylate
PubChem CID19416686
Molecular FormulaC20H17N5O4S2
Molecular Weight455.52 g/mol
Exact Mass455.07
IUPAC Nameethyl 5-carbamoyl-4-methyl-2-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cnn3c(-c4cccs4)ccnc23)sc(C(N)=O)c1C
InChIInChI=1S/C20H17N5O4S2/c1-3-29-20(28)14-10(2)15(16(21)26)31-19(14)24-18(27)11-9-23-25-12(6-7-22-17(11)25)13-5-4-8-30-13/h4-9H,3H2,1-2H3,(H2,21,26)(H,24,27)
InChIKeyOXIDRKIKOIUJEM-UHFFFAOYSA-N
XLogP3.36
TPSA128.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 5-carbamoyl-2-[[7-(1-ethyl-3-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19414801
2-O-ethyl 4-O-methyl 3-methyl-5-[[7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19440402
ethyl 5-carbamoyl-2-[[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-4-methylthiophene-3-carboxylate
CID 5142902
N-(3-chloro-2-methylphenyl)-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19416628
propyl 5-carbamoyl-2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-4-methylthiophene-3-carboxylate
CID 19440620
2-methylsulfonylethyl 7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 47079378
N-(2-cyanophenyl)-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19416757
4-cyclopropyl-6-(difluoromethyl)-3-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide
CID 19416777
propyl 5-carbamoyl-2-[[7-(1,5-dimethylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19466518
2-O-ethyl 4-O-propyl 5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19440621
propyl 5-carbamoyl-2-[[7-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19468714
N-(2-nitrophenyl)-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19416752

Frequently Asked Questions

What is the IUPAC name of ethyl 5-carbamoyl-4-methyl-2-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-carbamoyl-4-methyl-2-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]thiophene-3-carboxylate (CID 19416686) is ethyl 5-carbamoyl-4-methyl-2-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-carbamoyl-4-methyl-2-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-carbamoyl-4-methyl-2-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cnn3c(-c4cccs4)ccnc23)sc(C(N)=O)c1C.
What is the InChIKey of ethyl 5-carbamoyl-4-methyl-2-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]thiophene-3-carboxylate?
The InChIKey is OXIDRKIKOIUJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4S2/c1-3-29-20(28)14-10(2)15(16(21)26)31-19(14)24-18(27)11-9-23-25-12(6-7-22-17(11)25)13-5-4-8-30-13/h4-9H,3H2,1-2H3,(H2,21,26)(H,24,27).
What are the key properties of ethyl 5-carbamoyl-4-methyl-2-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]thiophene-3-carboxylate?
ethyl 5-carbamoyl-4-methyl-2-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]thiophene-3-carboxylate has a molecular weight of 455.52 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-carbamoyl-4-methyl-2-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 19416686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).