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

C26H32Cl2N2OS2 — CID 2376277

IUPAC(7S)-2-[(2,4-dichlorophenyl)methylsulfanyl]-7-methyl-3-octyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCCCCCCCn1c(SCc2ccc(Cl)cc2Cl)nc2sc3c(c2c1=O)CC[C@H](C)C3
InChIInChI=1S/C26H32Cl2N2OS2/c1-3-4-5-6-7-8-13-30-25(31)23-20-12-9-17(2)14-22(20)33-24(23)29-26(30)32-16-18-10-11-19(27)15-21(18)28/h10-11,15,17H,3-9,12-14,16H2,1-2H3/t17-/m0/s1
InChIKeyCRXKSOQOBGGQHE-KRWDZBQOSA-N
MW523.60 g/mol
LogP8.54
Rot. Bonds10

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

(7S)-2-[(2,4-dichlorophenyl)methylsulfanyl]-7-methyl-3-octyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 2376277) has the molecular formula C26H32Cl2N2OS2 and a molecular weight of 523.60 g/mol. Its IUPAC name is (7S)-2-[(2,4-dichlorophenyl)methylsulfanyl]-7-methyl-3-octyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7S)-2-[(2,4-dichlorophenyl)methylsulfanyl]-7-methyl-3-octyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID2376277
Molecular FormulaC26H32Cl2N2OS2
Molecular Weight523.60 g/mol
Exact Mass522.13
IUPAC Name(7S)-2-[(2,4-dichlorophenyl)methylsulfanyl]-7-methyl-3-octyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCCCCCCCn1c(SCc2ccc(Cl)cc2Cl)nc2sc3c(c2c1=O)CC[C@H](C)C3
InChIInChI=1S/C26H32Cl2N2OS2/c1-3-4-5-6-7-8-13-30-25(31)23-20-12-9-17(2)14-22(20)33-24(23)29-26(30)32-16-18-10-11-19(27)15-21(18)28/h10-11,15,17H,3-9,12-14,16H2,1-2H3/t17-/m0/s1
InChIKeyCRXKSOQOBGGQHE-KRWDZBQOSA-N
XLogP8.54
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.60
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (7S)-2-[(2,4-dichlorophenyl)methylsulfanyl]-7-methyl-3-octyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-3-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 135738006
N-[(4-chlorophenyl)methyl]-2-[[(7S)-3-(2-methoxyethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2441467
3-(5-chloro-2-methoxyphenyl)-7-methyl-2-propylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4302345
3-(4-chlorophenyl)-7-methyl-2-(2-methylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4593278
2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4813209
2-[[(7R)-7-methyl-4-oxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2580803
10-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 24523950
2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-7-methyl-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24577744
(7R)-3-ethyl-7-methyl-2-(2-methylsulfanylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7420434
N-(2,4-dichlorophenyl)-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 44640291
2-[(3-benzyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4692103
5-[(2,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 18849377

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[(2,4-dichlorophenyl)methylsulfanyl]-7-methyl-3-octyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (7S)-2-[(2,4-dichlorophenyl)methylsulfanyl]-7-methyl-3-octyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 2376277) is (7S)-2-[(2,4-dichlorophenyl)methylsulfanyl]-7-methyl-3-octyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (7S)-2-[(2,4-dichlorophenyl)methylsulfanyl]-7-methyl-3-octyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (7S)-2-[(2,4-dichlorophenyl)methylsulfanyl]-7-methyl-3-octyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCCCCCCCn1c(SCc2ccc(Cl)cc2Cl)nc2sc3c(c2c1=O)CC[C@H](C)C3.
What is the InChIKey of (7S)-2-[(2,4-dichlorophenyl)methylsulfanyl]-7-methyl-3-octyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is CRXKSOQOBGGQHE-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H32Cl2N2OS2/c1-3-4-5-6-7-8-13-30-25(31)23-20-12-9-17(2)14-22(20)33-24(23)29-26(30)32-16-18-10-11-19(27)15-21(18)28/h10-11,15,17H,3-9,12-14,16H2,1-2H3/t17-/m0/s1.
What are the key properties of (7S)-2-[(2,4-dichlorophenyl)methylsulfanyl]-7-methyl-3-octyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(7S)-2-[(2,4-dichlorophenyl)methylsulfanyl]-7-methyl-3-octyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 523.60 g/mol, XLogP of 8.54, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[(2,4-dichlorophenyl)methylsulfanyl]-7-methyl-3-octyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2376277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).