ethyl 5-amino-1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)-3-methylsulfanylpyrazole-4-carboxylate

C17H18ClN5O3S — CID 14743116

IUPACethyl 5-amino-1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)-3-methylsulfanylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SC)nn(-c2nc3cc(Cl)ccc3c(=O)n2CC)c1N
InChIInChI=1S/C17H18ClN5O3S/c1-4-22-15(24)10-7-6-9(18)8-11(10)20-17(22)23-13(19)12(14(21-23)27-3)16(25)26-5-2/h6-8H,4-5,19H2,1-3H3
InChIKeyHMRHONUMEHUNSK-UHFFFAOYSA-N
MW407.88 g/mol
LogP2.74
Rot. Bonds5

About ethyl 5-amino-1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)-3-methylsulfanylpyrazole-4-carboxylate

ethyl 5-amino-1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)-3-methylsulfanylpyrazole-4-carboxylate (PubChem CID 14743116) has the molecular formula C17H18ClN5O3S and a molecular weight of 407.88 g/mol. Its IUPAC name is ethyl 5-amino-1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)-3-methylsulfanylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)-3-methylsulfanylpyrazole-4-carboxylate
PubChem CID14743116
Molecular FormulaC17H18ClN5O3S
Molecular Weight407.88 g/mol
Exact Mass407.08
IUPAC Nameethyl 5-amino-1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)-3-methylsulfanylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SC)nn(-c2nc3cc(Cl)ccc3c(=O)n2CC)c1N
InChIInChI=1S/C17H18ClN5O3S/c1-4-22-15(24)10-7-6-9(18)8-11(10)20-17(22)23-13(19)12(14(21-23)27-3)16(25)26-5-2/h6-8H,4-5,19H2,1-3H3
InChIKeyHMRHONUMEHUNSK-UHFFFAOYSA-N
XLogP2.74
TPSA105.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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Ethyl 5-benzamido-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate
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CID 140255943
Ethyl 1-[(4-chlorophenyl)carbonyl]-3-[(4-chlorophenyl)methylthio]-5-imino-3-py razoline-4-carboxylate
CID 4444631
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
CID 24334401
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
CID 24334453
2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
CID 24338238
2-(7-chloro-4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
CID 24376393
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2,5-dimethylpyrazol-3-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)-3-methylsulfanylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)-3-methylsulfanylpyrazole-4-carboxylate (CID 14743116) is ethyl 5-amino-1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)-3-methylsulfanylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)-3-methylsulfanylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)-3-methylsulfanylpyrazole-4-carboxylate is CCOC(=O)c1c(SC)nn(-c2nc3cc(Cl)ccc3c(=O)n2CC)c1N.
What is the InChIKey of ethyl 5-amino-1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)-3-methylsulfanylpyrazole-4-carboxylate?
The InChIKey is HMRHONUMEHUNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O3S/c1-4-22-15(24)10-7-6-9(18)8-11(10)20-17(22)23-13(19)12(14(21-23)27-3)16(25)26-5-2/h6-8H,4-5,19H2,1-3H3.
What are the key properties of ethyl 5-amino-1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)-3-methylsulfanylpyrazole-4-carboxylate?
ethyl 5-amino-1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)-3-methylsulfanylpyrazole-4-carboxylate has a molecular weight of 407.88 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)-3-methylsulfanylpyrazole-4-carboxylate is sourced from PubChem (CID 14743116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).