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

C14H10ClN3O2S — CID 93214104

IUPACmethyl 3-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc(Cl)nc3sccc23)c1
InChIInChI=1S/C14H10ClN3O2S/c1-20-13(19)8-3-2-4-9(7-8)16-11-10-5-6-21-12(10)18-14(15)17-11/h2-7H,1H3,(H,16,17,18)
InChIKeyRLCQWMNVCVANDB-UHFFFAOYSA-N
MW319.77 g/mol
LogP3.87
Rot. Bonds3

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

methyl 3-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]benzoate (PubChem CID 93214104) has the molecular formula C14H10ClN3O2S and a molecular weight of 319.77 g/mol. Its IUPAC name is methyl 3-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]benzoate
PubChem CID93214104
Molecular FormulaC14H10ClN3O2S
Molecular Weight319.77 g/mol
Exact Mass319.02
IUPAC Namemethyl 3-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc(Cl)nc3sccc23)c1
InChIInChI=1S/C14H10ClN3O2S/c1-20-13(19)8-3-2-4-9(7-8)16-11-10-5-6-21-12(10)18-14(15)17-11/h2-7H,1H3,(H,16,17,18)
InChIKeyRLCQWMNVCVANDB-UHFFFAOYSA-N
XLogP3.87
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-(3-chlorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 82066220
propyl 4-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 82066170
5-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]-2-hydroxybenzoic acid
CID 93214091
methyl 2-chloro-4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrate
CID 142773010
4-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]phenol
CID 82066162
[2-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]phenyl]carbamic acid
CID 155415470
2-chloro-N-(2,3-dimethylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 82066171
methyl 4-(thieno[2,3-d]pyrimidin-4-ylamino)benzoate
CID 2453988
methyl 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoate
CID 71689070
methyl 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]benzoate
CID 84565441
methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
CID 4073777
methyl 4-anilinothieno[3,2-c]pyridine-6-carboxylate
CID 53321904

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]benzoate?
The IUPAC name of methyl 3-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]benzoate (CID 93214104) is methyl 3-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]benzoate.
What is the SMILES notation for methyl 3-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]benzoate?
The canonical SMILES for methyl 3-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]benzoate is COC(=O)c1cccc(Nc2nc(Cl)nc3sccc23)c1.
What is the InChIKey of methyl 3-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]benzoate?
The InChIKey is RLCQWMNVCVANDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O2S/c1-20-13(19)8-3-2-4-9(7-8)16-11-10-5-6-21-12(10)18-14(15)17-11/h2-7H,1H3,(H,16,17,18).
What are the key properties of methyl 3-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]benzoate?
methyl 3-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]benzoate has a molecular weight of 319.77 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]benzoate is sourced from PubChem (CID 93214104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).