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

C19H17ClFN3O2S — CID 15595066

IUPACmethyl 2-[4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetate
SMILESCOC(=O)Cc1nc(Nc2ccc(F)c(Cl)c2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C19H17ClFN3O2S/c1-26-16(25)9-15-23-18(22-10-6-7-13(21)12(20)8-10)17-11-4-2-3-5-14(11)27-19(17)24-15/h6-8H,2-5,9H2,1H3,(H,22,23,24)
InChIKeyTXROJAVEMRPSHV-UHFFFAOYSA-N
MW405.88 g/mol
LogP4.82
Rot. Bonds4

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

methyl 2-[4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetate (PubChem CID 15595066) has the molecular formula C19H17ClFN3O2S and a molecular weight of 405.88 g/mol. Its IUPAC name is methyl 2-[4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetate
PubChem CID15595066
Molecular FormulaC19H17ClFN3O2S
Molecular Weight405.88 g/mol
Exact Mass405.07
IUPAC Namemethyl 2-[4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetate
SMILESCOC(=O)Cc1nc(Nc2ccc(F)c(Cl)c2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C19H17ClFN3O2S/c1-26-16(25)9-15-23-18(22-10-6-7-13(21)12(20)8-10)17-11-4-2-3-5-14(11)27-19(17)24-15/h6-8H,2-5,9H2,1H3,(H,22,23,24)
InChIKeyTXROJAVEMRPSHV-UHFFFAOYSA-N
XLogP4.82
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;methyl 1-[(E)-4-oxopent-2-enyl]piperidine-4-carboxylate
CID 143775786
N-(3-chloro-4-methoxyphenyl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 35478031
2-benzyl-N-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 91965764
10-[(4-chlorophenyl)sulfanylmethyl]-N-(3,5-dimethoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 2482973
(7R)-N-(3-chloro-4-fluorophenyl)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2466335
2-benzyl-N-(3-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 91965755
methyl 2-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]acetate
CID 5048252
N-(3-fluoro-4-methylphenyl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 4083586
N-(3-chloro-4-fluorophenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 7901313
10-benzyl-N-(2,4-dichlorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 91965898
methyl 3-[4-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanoate
CID 18378934
ethyl 4-(1,3-benzodioxol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate
CID 6615599

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetate?
The IUPAC name of methyl 2-[4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetate (CID 15595066) is methyl 2-[4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetate?
The canonical SMILES for methyl 2-[4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetate is COC(=O)Cc1nc(Nc2ccc(F)c(Cl)c2)c2c3c(sc2n1)CCCC3.
What is the InChIKey of methyl 2-[4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetate?
The InChIKey is TXROJAVEMRPSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN3O2S/c1-26-16(25)9-15-23-18(22-10-6-7-13(21)12(20)8-10)17-11-4-2-3-5-14(11)27-19(17)24-15/h6-8H,2-5,9H2,1H3,(H,22,23,24).
What are the key properties of methyl 2-[4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetate?
methyl 2-[4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetate has a molecular weight of 405.88 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetate is sourced from PubChem (CID 15595066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).