(2R,7R)-2-(2,4-dichlorophenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C17H16Cl2N2OS — CID 7270774

IUPAC(2R,7R)-2-(2,4-dichlorophenyl)-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](c2ccc(Cl)cc2Cl)N3)C1
InChIInChI=1S/C17H16Cl2N2OS/c1-8-2-4-11-13(6-8)23-17-14(11)16(22)20-15(21-17)10-5-3-9(18)7-12(10)19/h3,5,7-8,15,21H,2,4,6H2,1H3,(H,20,22)/t8-,15-/m1/s1
InChIKeyPTOPAWVETZHSNI-ANRSDYALSA-N
MW367.30 g/mol
LogP5.03
Rot. Bonds1

About (2R,7R)-2-(2,4-dichlorophenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

(2R,7R)-2-(2,4-dichlorophenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 7270774) has the molecular formula C17H16Cl2N2OS and a molecular weight of 367.30 g/mol. Its IUPAC name is (2R,7R)-2-(2,4-dichlorophenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(2R,7R)-2-(2,4-dichlorophenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID7270774
Molecular FormulaC17H16Cl2N2OS
Molecular Weight367.30 g/mol
Exact Mass366.04
IUPAC Name(2R,7R)-2-(2,4-dichlorophenyl)-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](c2ccc(Cl)cc2Cl)N3)C1
InChIInChI=1S/C17H16Cl2N2OS/c1-8-2-4-11-13(6-8)23-17-14(11)16(22)20-15(21-17)10-5-3-9(18)7-12(10)19/h3,5,7-8,15,21H,2,4,6H2,1H3,(H,20,22)/t8-,15-/m1/s1
InChIKeyPTOPAWVETZHSNI-ANRSDYALSA-N
XLogP5.03
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.30
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R,7R)-2-(2,4-dichlorophenyl)-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

2-(6-chloro-1,3-benzodioxol-5-yl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3805825
(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
(2R,7S)-2-(5-chloro-2-hydroxy-3-methoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7287927
(2S,7R)-2-(5-bromo-3-chloro-2-hydroxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26876275
(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,7S)-2-(2,4-dimethoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1220405
2-(2-hydroxy-5-methylphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3746898
(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
(2R,7R)-2-(2,3-dimethoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7287988
(2S,7R)-2-(4-chloro-3-nitrophenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7287819
(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

Frequently Asked Questions

What is the IUPAC name of (2R,7R)-2-(2,4-dichlorophenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (2R,7R)-2-(2,4-dichlorophenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 7270774) is (2R,7R)-2-(2,4-dichlorophenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (2R,7R)-2-(2,4-dichlorophenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (2R,7R)-2-(2,4-dichlorophenyl)-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](c2ccc(Cl)cc2Cl)N3)C1.
What is the InChIKey of (2R,7R)-2-(2,4-dichlorophenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is PTOPAWVETZHSNI-ANRSDYALSA-N. The full InChI is InChI=1S/C17H16Cl2N2OS/c1-8-2-4-11-13(6-8)23-17-14(11)16(22)20-15(21-17)10-5-3-9(18)7-12(10)19/h3,5,7-8,15,21H,2,4,6H2,1H3,(H,20,22)/t8-,15-/m1/s1.
What are the key properties of (2R,7R)-2-(2,4-dichlorophenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(2R,7R)-2-(2,4-dichlorophenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 367.30 g/mol, XLogP of 5.03, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7R)-2-(2,4-dichlorophenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7270774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).