2-[(Z)-N-[(6-ethyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]benzene-1,4-diol

C17H18N4O2S — CID 137303107

IUPAC2-[(Z)-N-[(6-ethyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]benzene-1,4-diol
SMILESCCc1sc2ncnc(N/N=C(/C)c3cc(O)ccc3O)c2c1C
InChIInChI=1S/C17H18N4O2S/c1-4-14-9(2)15-16(18-8-19-17(15)24-14)21-20-10(3)12-7-11(22)5-6-13(12)23/h5-8,22-23H,4H2,1-3H3,(H,18,19,21)/b20-10-
InChIKeyCYZGRWDOAOCDOF-JMIUGGIZSA-N
MW342.42 g/mol
LogP3.81
Rot. Bonds4

About 2-[(Z)-N-[(6-ethyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]benzene-1,4-diol

2-[(Z)-N-[(6-ethyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]benzene-1,4-diol (PubChem CID 137303107) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-[(Z)-N-[(6-ethyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[(Z)-N-[(6-ethyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]benzene-1,4-diol
PubChem CID137303107
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name2-[(Z)-N-[(6-ethyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]benzene-1,4-diol
SMILESCCc1sc2ncnc(N/N=C(/C)c3cc(O)ccc3O)c2c1C
InChIInChI=1S/C17H18N4O2S/c1-4-14-9(2)15-16(18-8-19-17(15)24-14)21-20-10(3)12-7-11(22)5-6-13(12)23/h5-8,22-23H,4H2,1-3H3,(H,18,19,21)/b20-10-
InChIKeyCYZGRWDOAOCDOF-JMIUGGIZSA-N
XLogP3.81
TPSA90.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2E)-2-(2,3-dimethoxybenzylidene)hydrazinyl]-5-phenylthieno[2,3-d]pyrimidine
CID 9635544
2-Methoxy-6-((2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)hydrazineylidene)methyl)phenol
CID 135476824
(E)-1-((2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazono)methyl)naphthalen-2-ol
CID 135532991
3-{(E)-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl}phenol
CID 9624764
2-{(E)-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl}phenol
CID 135498054
4-{(E)-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl}phenol
CID 135521501
2-[(E)-C-methyl-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)carbonimidoyl]benzene-1,4-diol
CID 135715987
2-[(Z)-N-[(6-chloro-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenol
CID 137290293
2-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenol
CID 137304394
2-[(E)-N-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]benzene-1,4-diol
CID 137316398
2-[(E)-N-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]phenol
CID 137316442
1-{(E)-[2-(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl}naphthalen-2-ol
CID 135443112

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-N-[(6-ethyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]benzene-1,4-diol?
The IUPAC name of 2-[(Z)-N-[(6-ethyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]benzene-1,4-diol (CID 137303107) is 2-[(Z)-N-[(6-ethyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]benzene-1,4-diol.
What is the SMILES notation for 2-[(Z)-N-[(6-ethyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]benzene-1,4-diol?
The canonical SMILES for 2-[(Z)-N-[(6-ethyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]benzene-1,4-diol is CCc1sc2ncnc(N/N=C(/C)c3cc(O)ccc3O)c2c1C.
What is the InChIKey of 2-[(Z)-N-[(6-ethyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]benzene-1,4-diol?
The InChIKey is CYZGRWDOAOCDOF-JMIUGGIZSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-4-14-9(2)15-16(18-8-19-17(15)24-14)21-20-10(3)12-7-11(22)5-6-13(12)23/h5-8,22-23H,4H2,1-3H3,(H,18,19,21)/b20-10-.
What are the key properties of 2-[(Z)-N-[(6-ethyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]benzene-1,4-diol?
2-[(Z)-N-[(6-ethyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]benzene-1,4-diol has a molecular weight of 342.42 g/mol, XLogP of 3.81, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-N-[(6-ethyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]benzene-1,4-diol is sourced from PubChem (CID 137303107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).