2-[(Z)-N-[(6-chloro-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenol

C15H13ClN4OS — CID 137290293

IUPAC2-[(Z)-N-[(6-chloro-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenol
SMILESC/C(=N/Nc1ncnc2sc(Cl)c(C)c12)c1ccccc1O
InChIInChI=1S/C15H13ClN4OS/c1-8-12-14(17-7-18-15(12)22-13(8)16)20-19-9(2)10-5-3-4-6-11(10)21/h3-7,21H,1-2H3,(H,17,18,20)/b19-9-
InChIKeyJKHYBSJZRUKEEQ-OCKHKDLRSA-N
MW332.82 g/mol
LogP4.19
Rot. Bonds3

About 2-[(Z)-N-[(6-chloro-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenol

2-[(Z)-N-[(6-chloro-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenol (PubChem CID 137290293) has the molecular formula C15H13ClN4OS and a molecular weight of 332.82 g/mol. Its IUPAC name is 2-[(Z)-N-[(6-chloro-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenol.

Molecular Properties

Compound Name2-[(Z)-N-[(6-chloro-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenol
PubChem CID137290293
Molecular FormulaC15H13ClN4OS
Molecular Weight332.82 g/mol
Exact Mass332.05
IUPAC Name2-[(Z)-N-[(6-chloro-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenol
SMILESC/C(=N/Nc1ncnc2sc(Cl)c(C)c12)c1ccccc1O
InChIInChI=1S/C15H13ClN4OS/c1-8-12-14(17-7-18-15(12)22-13(8)16)20-19-9(2)10-5-3-4-6-11(10)21/h3-7,21H,1-2H3,(H,17,18,20)/b19-9-
InChIKeyJKHYBSJZRUKEEQ-OCKHKDLRSA-N
XLogP4.19
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.82
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

(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
N'-(6-chloro-5-methylthieno[2,3-d]pyrimidin-4-yl)-2-hydroxybenzohydrazide
CID 134156102
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-ethyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]benzene-1,4-diol
CID 137303107
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
4-Hydroxybenzaldehyde 5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ylhydrazone
CID 135533072
2-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]benzene-1,4-diol
CID 137283380

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-N-[(6-chloro-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenol?
The IUPAC name of 2-[(Z)-N-[(6-chloro-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenol (CID 137290293) is 2-[(Z)-N-[(6-chloro-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenol.
What is the SMILES notation for 2-[(Z)-N-[(6-chloro-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenol?
The canonical SMILES for 2-[(Z)-N-[(6-chloro-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenol is C/C(=N/Nc1ncnc2sc(Cl)c(C)c12)c1ccccc1O.
What is the InChIKey of 2-[(Z)-N-[(6-chloro-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenol?
The InChIKey is JKHYBSJZRUKEEQ-OCKHKDLRSA-N. The full InChI is InChI=1S/C15H13ClN4OS/c1-8-12-14(17-7-18-15(12)22-13(8)16)20-19-9(2)10-5-3-4-6-11(10)21/h3-7,21H,1-2H3,(H,17,18,20)/b19-9-.
What are the key properties of 2-[(Z)-N-[(6-chloro-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenol?
2-[(Z)-N-[(6-chloro-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenol has a molecular weight of 332.82 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-N-[(6-chloro-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenol is sourced from PubChem (CID 137290293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).