ethyl 5-amino-1-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)pyrazole-4-carboxylate

C16H17N5O3S — CID 2965302

IUPACethyl 5-amino-1-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1N
InChIInChI=1S/C16H17N5O3S/c1-2-24-15(23)9-7-18-21(12(9)17)16-19-13(22)11-8-5-3-4-6-10(8)25-14(11)20-16/h7H,2-6,17H2,1H3,(H,19,20,22)
InChIKeyAMHQKONAKLGMBG-UHFFFAOYSA-N
MW359.41 g/mol
LogP1.81
Rot. Bonds3

About ethyl 5-amino-1-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)pyrazole-4-carboxylate

ethyl 5-amino-1-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)pyrazole-4-carboxylate (PubChem CID 2965302) has the molecular formula C16H17N5O3S and a molecular weight of 359.41 g/mol. Its IUPAC name is ethyl 5-amino-1-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)pyrazole-4-carboxylate
PubChem CID2965302
Molecular FormulaC16H17N5O3S
Molecular Weight359.41 g/mol
Exact Mass359.11
IUPAC Nameethyl 5-amino-1-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1N
InChIInChI=1S/C16H17N5O3S/c1-2-24-15(23)9-7-18-21(12(9)17)16-19-13(22)11-8-5-3-4-6-10(8)25-14(11)20-16/h7H,2-6,17H2,1H3,(H,19,20,22)
InChIKeyAMHQKONAKLGMBG-UHFFFAOYSA-N
XLogP1.81
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[({[(1-ethyl-1H-pyrazol-4-yl)carbonyl]amino}carbothioyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5079883
5-amino-1-(4-hydroxy-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)-1H-pyrazole-4-carbonitrile
CID 937481
1-[5-(cyclohexylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]pyrazole-4-carboxylic acid
CID 156012036
1-(5-benzyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carboxylic acid
CID 156021915
ethyl 2-(2-((1-(2-hydroxyethyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)thio)propanamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 135735900
Ethyl 5-[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoylamino]-1-methylpyrazole-4-carboxylate
CID 84226274
Ethyl 5-[2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoylamino]-1-methylpyrazole-4-carboxylate
CID 84226277
ethyl 2-[({[(1-ethyl-1H-pyrazol-4-yl)carbonyl]amino}carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1226310
Methyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4069638
propan-2-yl 2-{[(1-methyl-4-oxo-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19617031
Butan-2-yl 2-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19617166
ethyl (6R)-2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 996382

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)pyrazole-4-carboxylate (CID 2965302) is ethyl 5-amino-1-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1N.
What is the InChIKey of ethyl 5-amino-1-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)pyrazole-4-carboxylate?
The InChIKey is AMHQKONAKLGMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3S/c1-2-24-15(23)9-7-18-21(12(9)17)16-19-13(22)11-8-5-3-4-6-10(8)25-14(11)20-16/h7H,2-6,17H2,1H3,(H,19,20,22).
What are the key properties of ethyl 5-amino-1-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)pyrazole-4-carboxylate?
ethyl 5-amino-1-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)pyrazole-4-carboxylate has a molecular weight of 359.41 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 2965302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).