methyl 4-[[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoate

C15H12ClN3O2S — CID 58629113

IUPACmethyl 4-[[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2ncnc3scc(Cl)c23)cc1
InChIInChI=1S/C15H12ClN3O2S/c1-21-15(20)10-4-2-9(3-5-10)6-17-13-12-11(16)7-22-14(12)19-8-18-13/h2-5,7-8H,6H2,1H3,(H,17,18,19)
InChIKeyBUJXIRNSIKNMBH-UHFFFAOYSA-N
MW333.80 g/mol
LogP3.74
Rot. Bonds4

About methyl 4-[[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoate

methyl 4-[[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoate (PubChem CID 58629113) has the molecular formula C15H12ClN3O2S and a molecular weight of 333.80 g/mol. Its IUPAC name is methyl 4-[[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoate
PubChem CID58629113
Molecular FormulaC15H12ClN3O2S
Molecular Weight333.80 g/mol
Exact Mass333.03
IUPAC Namemethyl 4-[[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2ncnc3scc(Cl)c23)cc1
InChIInChI=1S/C15H12ClN3O2S/c1-21-15(20)10-4-2-9(3-5-10)6-17-13-12-11(16)7-22-14(12)19-8-18-13/h2-5,7-8H,6H2,1H3,(H,17,18,19)
InChIKeyBUJXIRNSIKNMBH-UHFFFAOYSA-N
XLogP3.74
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoate with MolForge

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Related Compounds

tert-butyl 4-[[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoate
CID 58629106
5-chloro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]thieno[2,3-d]pyrimidin-4-amine
CID 50914309
methyl 5-[[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]-2-methoxybenzoate
CID 18282558
methyl 4-chloro-3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 21011894
N-[(3-chloro-4-methoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-amine
CID 141056385
5-(4-chlorophenyl)-N-[(4-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 17010811
3-[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
CID 15745923
methyl N-[4-[[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]carbamate
CID 60504750
methyl 4-chloro-3-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 21011918
methyl 4-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzoate
CID 118916124
5-chloro-N-prop-2-enylthieno[2,3-d]pyrimidin-4-amine
CID 15746030
methyl 6-[(4-chlorophenyl)methylamino]pyridine-3-carboxylate
CID 146669717

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoate (CID 58629113) is methyl 4-[[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoate is COC(=O)c1ccc(CNc2ncnc3scc(Cl)c23)cc1.
What is the InChIKey of methyl 4-[[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoate?
The InChIKey is BUJXIRNSIKNMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2S/c1-21-15(20)10-4-2-9(3-5-10)6-17-13-12-11(16)7-22-14(12)19-8-18-13/h2-5,7-8H,6H2,1H3,(H,17,18,19).
What are the key properties of methyl 4-[[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoate?
methyl 4-[[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoate has a molecular weight of 333.80 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoate is sourced from PubChem (CID 58629113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).