(2S,7S)-2-[(Z)-1-bromo-2-phenylethenyl]-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C19H19BrN2OS — CID 2347035

IUPAC(2S,7S)-2-[(Z)-1-bromo-2-phenylethenyl]-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@H]1CCc2c(sc3c2C(=O)N[C@H](/C(Br)=C/c2ccccc2)N3)C1
InChIInChI=1S/C19H19BrN2OS/c1-11-7-8-13-15(9-11)24-19-16(13)18(23)21-17(22-19)14(20)10-12-5-3-2-4-6-12/h2-6,10-11,17,22H,7-9H2,1H3,(H,21,23)/b14-10-/t11-,17-/m0/s1
InChIKeyGIHBWWLOIRVEPK-ONZQWPQYSA-N
MW403.35 g/mol
LogP4.79
Rot. Bonds2

About (2S,7S)-2-[(Z)-1-bromo-2-phenylethenyl]-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

(2S,7S)-2-[(Z)-1-bromo-2-phenylethenyl]-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 2347035) has the molecular formula C19H19BrN2OS and a molecular weight of 403.35 g/mol. Its IUPAC name is (2S,7S)-2-[(Z)-1-bromo-2-phenylethenyl]-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(2S,7S)-2-[(Z)-1-bromo-2-phenylethenyl]-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID2347035
Molecular FormulaC19H19BrN2OS
Molecular Weight403.35 g/mol
Exact Mass402.04
IUPAC Name(2S,7S)-2-[(Z)-1-bromo-2-phenylethenyl]-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@H]1CCc2c(sc3c2C(=O)N[C@H](/C(Br)=C/c2ccccc2)N3)C1
InChIInChI=1S/C19H19BrN2OS/c1-11-7-8-13-15(9-11)24-19-16(13)18(23)21-17(22-19)14(20)10-12-5-3-2-4-6-12/h2-6,10-11,17,22H,7-9H2,1H3,(H,21,23)/b14-10-/t11-,17-/m0/s1
InChIKeyGIHBWWLOIRVEPK-ONZQWPQYSA-N
XLogP4.79
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,7S)-2-[(Z)-1-bromo-2-phenylethenyl]-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

(2S,7R)-7-ethyl-2-[(E)-1-phenylprop-1-en-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7276169
7-(2-methylbutan-2-yl)-2-(1-phenylprop-1-en-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3472798
(5R)-11-methyl-5-(1-phenylprop-1-en-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 931420
(2R,7R)-7-methyl-2-(2-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 952151
(2S,7R)-2-(furan-2-yl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 952178
5-(1-phenylprop-1-en-2-yl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 3272419
(5S)-11-benzyl-5-[(Z)-1-phenylprop-1-en-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7275518
(2S,7S)-7-methyl-2-(5-methylthiophen-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7288016
(2S,7S)-7-methyl-2-pyridin-4-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 952155
(2S,7R)-2-(3,4-dichlorophenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7287906
(2S,7S)-7-methyl-2-(4-phenylmethoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7275787
(2S,7S)-7-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7287861

Frequently Asked Questions

What is the IUPAC name of (2S,7S)-2-[(Z)-1-bromo-2-phenylethenyl]-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (2S,7S)-2-[(Z)-1-bromo-2-phenylethenyl]-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 2347035) is (2S,7S)-2-[(Z)-1-bromo-2-phenylethenyl]-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (2S,7S)-2-[(Z)-1-bromo-2-phenylethenyl]-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (2S,7S)-2-[(Z)-1-bromo-2-phenylethenyl]-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is C[C@H]1CCc2c(sc3c2C(=O)N[C@H](/C(Br)=C/c2ccccc2)N3)C1.
What is the InChIKey of (2S,7S)-2-[(Z)-1-bromo-2-phenylethenyl]-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is GIHBWWLOIRVEPK-ONZQWPQYSA-N. The full InChI is InChI=1S/C19H19BrN2OS/c1-11-7-8-13-15(9-11)24-19-16(13)18(23)21-17(22-19)14(20)10-12-5-3-2-4-6-12/h2-6,10-11,17,22H,7-9H2,1H3,(H,21,23)/b14-10-/t11-,17-/m0/s1.
What are the key properties of (2S,7S)-2-[(Z)-1-bromo-2-phenylethenyl]-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(2S,7S)-2-[(Z)-1-bromo-2-phenylethenyl]-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 403.35 g/mol, XLogP of 4.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S)-2-[(Z)-1-bromo-2-phenylethenyl]-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2347035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).