[(7S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanol

C16H20ClN3O2S — CID 144847614

IUPAC[(7S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanol
SMILESC[C@@H]1COCCN1C(O)[C@H]1CCc2c(sc3ncnc(Cl)c23)C1
InChIInChI=1S/C16H20ClN3O2S/c1-9-7-22-5-4-20(9)16(21)10-2-3-11-12(6-10)23-15-13(11)14(17)18-8-19-15/h8-10,16,21H,2-7H2,1H3/t9-,10+,16?/m1/s1
InChIKeyYPWBCDQJCKPSRU-KXTRXUQASA-N
MW353.88 g/mol
LogP2.49
Rot. Bonds2

About [(7S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanol

[(7S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanol (PubChem CID 144847614) has the molecular formula C16H20ClN3O2S and a molecular weight of 353.88 g/mol. Its IUPAC name is [(7S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanol.

Molecular Properties

Compound Name[(7S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanol
PubChem CID144847614
Molecular FormulaC16H20ClN3O2S
Molecular Weight353.88 g/mol
Exact Mass353.10
IUPAC Name[(7S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanol
SMILESC[C@@H]1COCCN1C(O)[C@H]1CCc2c(sc3ncnc(Cl)c23)C1
InChIInChI=1S/C16H20ClN3O2S/c1-9-7-22-5-4-20(9)16(21)10-2-3-11-12(6-10)23-15-13(11)14(17)18-8-19-15/h8-10,16,21H,2-7H2,1H3/t9-,10+,16?/m1/s1
InChIKeyYPWBCDQJCKPSRU-KXTRXUQASA-N
XLogP2.49
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.88
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(7S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanol with MolForge

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Related Compounds

(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)-ethoxymethanol
CID 163440877
1-[(7S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]propan-2-ol
CID 163550788
(6S)-4-chloro-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 929976
4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 159342571
3-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)-1,1-dimethylurea
CID 123275053
ethyl 2-[(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)amino]acetate
CID 123876360
N-tert-butyl-4-chloro-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 90015364
[tert-butyl(methyl)amino]-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)-oxoazanium
CID 123222084
(7S)-7-methyl-4-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 703878
[(7S)-4-[(3-chloro-7-thia-8-azabicyclo[4.2.0]octa-1,3,5-trien-4-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanone
CID 118554260
2-[(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)amino]-N,N-dimethylacetamide
CID 123561616
(7R)-4-(azepan-1-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 703876

Frequently Asked Questions

What is the IUPAC name of [(7S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanol?
The IUPAC name of [(7S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanol (CID 144847614) is [(7S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanol.
What is the SMILES notation for [(7S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanol?
The canonical SMILES for [(7S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanol is C[C@@H]1COCCN1C(O)[C@H]1CCc2c(sc3ncnc(Cl)c23)C1.
What is the InChIKey of [(7S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanol?
The InChIKey is YPWBCDQJCKPSRU-KXTRXUQASA-N. The full InChI is InChI=1S/C16H20ClN3O2S/c1-9-7-22-5-4-20(9)16(21)10-2-3-11-12(6-10)23-15-13(11)14(17)18-8-19-15/h8-10,16,21H,2-7H2,1H3/t9-,10+,16?/m1/s1.
What are the key properties of [(7S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanol?
[(7S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanol has a molecular weight of 353.88 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanol is sourced from PubChem (CID 144847614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).