methyl 5-[[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]-2-methoxybenzoate

C22H18ClN3O3S — CID 18282558

IUPACmethyl 5-[[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]-2-methoxybenzoate
SMILESCOC(=O)c1cc(CNc2ncnc3scc(-c4ccc(Cl)cc4)c23)ccc1OC
InChIInChI=1S/C22H18ClN3O3S/c1-28-18-8-3-13(9-16(18)22(27)29-2)10-24-20-19-17(11-30-21(19)26-12-25-20)14-4-6-15(23)7-5-14/h3-9,11-12H,10H2,1-2H3,(H,24,25,26)
InChIKeyFQHNNZDIEKRUQJ-UHFFFAOYSA-N
MW439.92 g/mol
LogP5.42
Rot. Bonds6

About methyl 5-[[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]-2-methoxybenzoate

methyl 5-[[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]-2-methoxybenzoate (PubChem CID 18282558) has the molecular formula C22H18ClN3O3S and a molecular weight of 439.92 g/mol. Its IUPAC name is methyl 5-[[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-[[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]-2-methoxybenzoate
PubChem CID18282558
Molecular FormulaC22H18ClN3O3S
Molecular Weight439.92 g/mol
Exact Mass439.08
IUPAC Namemethyl 5-[[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]-2-methoxybenzoate
SMILESCOC(=O)c1cc(CNc2ncnc3scc(-c4ccc(Cl)cc4)c23)ccc1OC
InChIInChI=1S/C22H18ClN3O3S/c1-28-18-8-3-13(9-16(18)22(27)29-2)10-24-20-19-17(11-30-21(19)26-12-25-20)14-4-6-15(23)7-5-14/h3-9,11-12H,10H2,1-2H3,(H,24,25,26)
InChIKeyFQHNNZDIEKRUQJ-UHFFFAOYSA-N
XLogP5.42
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.92
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-[[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]-2-methoxybenzoate with MolForge

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Related Compounds

5-(4-chlorophenyl)-N-[(4-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 17010811
5-(4-chlorophenyl)-N-[(2,4-dimethoxyphenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 46347959
2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2100349
N-(3-chloro-4-methoxyphenyl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 20964581
methyl 2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 21011004
N-[(3-chloro-4-methoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-amine
CID 141056385
methyl 4-[[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoate
CID 58629113
5-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-methoxybenzenesulfonamide
CID 4885462
5-chloro-2-methoxy-4-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 21011212
methyl N-[4-[[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]carbamate
CID 60504750
5-(4-chlorophenyl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 18204073
(2R)-1-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propan-2-ol
CID 9310899

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]-2-methoxybenzoate?
The IUPAC name of methyl 5-[[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]-2-methoxybenzoate (CID 18282558) is methyl 5-[[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 5-[[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]-2-methoxybenzoate?
The canonical SMILES for methyl 5-[[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]-2-methoxybenzoate is COC(=O)c1cc(CNc2ncnc3scc(-c4ccc(Cl)cc4)c23)ccc1OC.
What is the InChIKey of methyl 5-[[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]-2-methoxybenzoate?
The InChIKey is FQHNNZDIEKRUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O3S/c1-28-18-8-3-13(9-16(18)22(27)29-2)10-24-20-19-17(11-30-21(19)26-12-25-20)14-4-6-15(23)7-5-14/h3-9,11-12H,10H2,1-2H3,(H,24,25,26).
What are the key properties of methyl 5-[[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]-2-methoxybenzoate?
methyl 5-[[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]-2-methoxybenzoate has a molecular weight of 439.92 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]-2-methoxybenzoate is sourced from PubChem (CID 18282558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).