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

C20H22ClFN4OS — CID 142993786

IUPAC2-[[4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl-methylamino]ethanol
SMILESCN(CCO)CC1CCc2c(sc3ncnc(Nc4ccc(F)c(Cl)c4)c23)C1
InChIInChI=1S/C20H22ClFN4OS/c1-26(6-7-27)10-12-2-4-14-17(8-12)28-20-18(14)19(23-11-24-20)25-13-3-5-16(22)15(21)9-13/h3,5,9,11-12,27H,2,4,6-8,10H2,1H3,(H,23,24,25)
InChIKeyKNLWSCUERFBOBI-UHFFFAOYSA-N
MW420.94 g/mol
LogP4.26
Rot. Bonds6

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

2-[[4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl-methylamino]ethanol (PubChem CID 142993786) has the molecular formula C20H22ClFN4OS and a molecular weight of 420.94 g/mol. Its IUPAC name is 2-[[4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl-methylamino]ethanol.

Molecular Properties

Compound Name2-[[4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl-methylamino]ethanol
PubChem CID142993786
Molecular FormulaC20H22ClFN4OS
Molecular Weight420.94 g/mol
Exact Mass420.12
IUPAC Name2-[[4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl-methylamino]ethanol
SMILESCN(CCO)CC1CCc2c(sc3ncnc(Nc4ccc(F)c(Cl)c4)c23)C1
InChIInChI=1S/C20H22ClFN4OS/c1-26(6-7-27)10-12-2-4-14-17(8-12)28-20-18(14)19(23-11-24-20)25-13-3-5-16(22)15(21)9-13/h3,5,9,11-12,27H,2,4,6-8,10H2,1H3,(H,23,24,25)
InChIKeyKNLWSCUERFBOBI-UHFFFAOYSA-N
XLogP4.26
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-(3-chloro-4-fluorophenyl)-7-(2-pyrrolidin-1-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 58774548
[4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(2,5-dimethylpyrrolidin-1-yl)methanone
CID 58774614
1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-5-hydroxypent-2-en-1-one
CID 66900147
(7S)-N-(2-hydroxyethyl)-4-(1H-indazol-5-ylamino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 118096264
N-(2-hydroxyethyl)-4-(1H-indazol-5-ylamino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 90015167
N'-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethyl]-N-methylethane-1,2-diamine
CID 142993781
1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]but-2-en-1-one
CID 123258760
2-[[(E)-4-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-methylamino]-N,N-dimethylacetamide
CID 58116900
1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]but-2-en-1-one
CID 123229669
ethyl 12-(3-chloro-4-fluoroanilino)-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-4-carboxylate
CID 58116867
ethyl 2-[4-(3,4-dimethylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]acetate
CID 123356530
N-(3-chloro-2-fluorophenyl)-7-(2-pyrrolidin-1-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 58774587

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl-methylamino]ethanol?
The IUPAC name of 2-[[4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl-methylamino]ethanol (CID 142993786) is 2-[[4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl-methylamino]ethanol.
What is the SMILES notation for 2-[[4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl-methylamino]ethanol?
The canonical SMILES for 2-[[4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl-methylamino]ethanol is CN(CCO)CC1CCc2c(sc3ncnc(Nc4ccc(F)c(Cl)c4)c23)C1.
What is the InChIKey of 2-[[4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl-methylamino]ethanol?
The InChIKey is KNLWSCUERFBOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4OS/c1-26(6-7-27)10-12-2-4-14-17(8-12)28-20-18(14)19(23-11-24-20)25-13-3-5-16(22)15(21)9-13/h3,5,9,11-12,27H,2,4,6-8,10H2,1H3,(H,23,24,25).
What are the key properties of 2-[[4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl-methylamino]ethanol?
2-[[4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl-methylamino]ethanol has a molecular weight of 420.94 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl-methylamino]ethanol is sourced from PubChem (CID 142993786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).