(7S)-3-[(3-bromophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C18H17BrN2OS — CID 1193193

IUPAC(7S)-3-[(3-bromophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@H]1CCc2c(sc3ncn(Cc4cccc(Br)c4)c(=O)c23)C1
InChIInChI=1S/C18H17BrN2OS/c1-11-5-6-14-15(7-11)23-17-16(14)18(22)21(10-20-17)9-12-3-2-4-13(19)8-12/h2-4,8,10-11H,5-7,9H2,1H3/t11-/m0/s1
InChIKeyUTCYQZZRCSJVED-NSHDSACASA-N
MW389.32 g/mol
LogP4.39
Rot. Bonds2

About (7S)-3-[(3-bromophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

(7S)-3-[(3-bromophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 1193193) has the molecular formula C18H17BrN2OS and a molecular weight of 389.32 g/mol. Its IUPAC name is (7S)-3-[(3-bromophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7S)-3-[(3-bromophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID1193193
Molecular FormulaC18H17BrN2OS
Molecular Weight389.32 g/mol
Exact Mass388.02
IUPAC Name(7S)-3-[(3-bromophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@H]1CCc2c(sc3ncn(Cc4cccc(Br)c4)c(=O)c23)C1
InChIInChI=1S/C18H17BrN2OS/c1-11-5-6-14-15(7-11)23-17-16(14)18(22)21(10-20-17)9-12-3-2-4-13(19)8-12/h2-4,8,10-11H,5-7,9H2,1H3/t11-/m0/s1
InChIKeyUTCYQZZRCSJVED-NSHDSACASA-N
XLogP4.39
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(7S)-3-[(4-bromophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1189384
methyl 3-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate
CID 7729614
(7R)-3-[(4-fluorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 731255
3-[(3-bromophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 4194371
(7R)-7-methyl-3-[2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1190024
(7R)-7-methyl-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1162344
3-(2,2-dimethylpropyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 70862894
N-(3-acetylphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 7875711
(7S)-7-methyl-3-phenacyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7708379
(7S)-7-methyl-3-(2-phenoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 734634
(7R)-7-methyl-3-(2-phenoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 734635
methyl 3-[(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoate
CID 44638645

Frequently Asked Questions

What is the IUPAC name of (7S)-3-[(3-bromophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (7S)-3-[(3-bromophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 1193193) is (7S)-3-[(3-bromophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (7S)-3-[(3-bromophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (7S)-3-[(3-bromophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is C[C@H]1CCc2c(sc3ncn(Cc4cccc(Br)c4)c(=O)c23)C1.
What is the InChIKey of (7S)-3-[(3-bromophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is UTCYQZZRCSJVED-NSHDSACASA-N. The full InChI is InChI=1S/C18H17BrN2OS/c1-11-5-6-14-15(7-11)23-17-16(14)18(22)21(10-20-17)9-12-3-2-4-13(19)8-12/h2-4,8,10-11H,5-7,9H2,1H3/t11-/m0/s1.
What are the key properties of (7S)-3-[(3-bromophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(7S)-3-[(3-bromophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 389.32 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-[(3-bromophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 1193193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).