methyl 4-chloro-3-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate

C19H18ClN3O2S — CID 21011889

IUPACmethyl 4-chloro-3-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2ncnc3sc4c(c23)CCC(C)C4)c1
InChIInChI=1S/C19H18ClN3O2S/c1-10-3-5-12-15(7-10)26-18-16(12)17(21-9-22-18)23-14-8-11(19(24)25-2)4-6-13(14)20/h4,6,8-10H,3,5,7H2,1-2H3,(H,21,22,23)
InChIKeyFIZYYAWXILZCQX-UHFFFAOYSA-N
MW387.89 g/mol
LogP5.00
Rot. Bonds3

About methyl 4-chloro-3-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate

methyl 4-chloro-3-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate (PubChem CID 21011889) has the molecular formula C19H18ClN3O2S and a molecular weight of 387.89 g/mol. Its IUPAC name is methyl 4-chloro-3-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate
PubChem CID21011889
Molecular FormulaC19H18ClN3O2S
Molecular Weight387.89 g/mol
Exact Mass387.08
IUPAC Namemethyl 4-chloro-3-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2ncnc3sc4c(c23)CCC(C)C4)c1
InChIInChI=1S/C19H18ClN3O2S/c1-10-3-5-12-15(7-10)26-18-16(12)17(21-9-22-18)23-14-8-11(19(24)25-2)4-6-13(14)20/h4,6,8-10H,3,5,7H2,1-2H3,(H,21,22,23)
InChIKeyFIZYYAWXILZCQX-UHFFFAOYSA-N
XLogP5.00
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-chloro-3-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate with MolForge

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Related Compounds

N,N-dimethyl-4-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]benzamide
CID 9100994
4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 4652798
methyl 4-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]benzoate
CID 2686554
3-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 1412534
methyl 3-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]benzoate
CID 18206494
2-methylpropyl 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 3621897
(7S)-N-(4-methoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 727499
3-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenol
CID 2792376
N-(2-ethoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 21010544
methyl 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzoate
CID 44638046
N-(3,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635802
methyl 4-chloro-3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 21011894

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate (CID 21011889) is methyl 4-chloro-3-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate is COC(=O)c1ccc(Cl)c(Nc2ncnc3sc4c(c23)CCC(C)C4)c1.
What is the InChIKey of methyl 4-chloro-3-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate?
The InChIKey is FIZYYAWXILZCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2S/c1-10-3-5-12-15(7-10)26-18-16(12)17(21-9-22-18)23-14-8-11(19(24)25-2)4-6-13(14)20/h4,6,8-10H,3,5,7H2,1-2H3,(H,21,22,23).
What are the key properties of methyl 4-chloro-3-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate?
methyl 4-chloro-3-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate has a molecular weight of 387.89 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate is sourced from PubChem (CID 21011889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).