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

C22H26N2O2S2 — CID 7575548

IUPAC(7S)-7-methyl-2-[4-(4-methylphenoxy)butylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1ccc(OCCCCSc2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)cc1
InChIInChI=1S/C22H26N2O2S2/c1-14-5-8-16(9-6-14)26-11-3-4-12-27-22-23-20(25)19-17-10-7-15(2)13-18(17)28-21(19)24-22/h5-6,8-9,15H,3-4,7,10-13H2,1-2H3,(H,23,24,25)/t15-/m0/s1
InChIKeyWKMRDJYVZNFOBR-HNNXBMFYSA-N
MW414.60 g/mol
LogP5.37
Rot. Bonds7

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

(7S)-7-methyl-2-[4-(4-methylphenoxy)butylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 7575548) has the molecular formula C22H26N2O2S2 and a molecular weight of 414.60 g/mol. Its IUPAC name is (7S)-7-methyl-2-[4-(4-methylphenoxy)butylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7S)-7-methyl-2-[4-(4-methylphenoxy)butylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID7575548
Molecular FormulaC22H26N2O2S2
Molecular Weight414.60 g/mol
Exact Mass414.14
IUPAC Name(7S)-7-methyl-2-[4-(4-methylphenoxy)butylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1ccc(OCCCCSc2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)cc1
InChIInChI=1S/C22H26N2O2S2/c1-14-5-8-16(9-6-14)26-11-3-4-12-27-22-23-20(25)19-17-10-7-15(2)13-18(17)28-21(19)24-22/h5-6,8-9,15H,3-4,7,10-13H2,1-2H3,(H,23,24,25)/t15-/m0/s1
InChIKeyWKMRDJYVZNFOBR-HNNXBMFYSA-N
XLogP5.37
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.60
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7R)-7-methyl-2-[4-(4-methylphenoxy)butylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7575547
7-methyl-2-[3-(4-methylphenoxy)propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 44639685
2-[3-(4-ethylphenoxy)propylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23411569
7-methyl-2-(3-phenylpropylsulfanyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23411334
(7R)-2-[3-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 41121257
(7R)-7-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8784026
(7R)-7-methyl-2-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8784003
3-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 9405577
(7S)-2-[(4-bromophenyl)methylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40861654
N-(4-methoxyphenyl)-2-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3153411
(6R)-6-methyl-2-propylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2239043
7-methyl-2-(4-phenoxybutylsulfanyl)-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6914874

Frequently Asked Questions

What is the IUPAC name of (7S)-7-methyl-2-[4-(4-methylphenoxy)butylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (7S)-7-methyl-2-[4-(4-methylphenoxy)butylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 7575548) is (7S)-7-methyl-2-[4-(4-methylphenoxy)butylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (7S)-7-methyl-2-[4-(4-methylphenoxy)butylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (7S)-7-methyl-2-[4-(4-methylphenoxy)butylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1ccc(OCCCCSc2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)cc1.
What is the InChIKey of (7S)-7-methyl-2-[4-(4-methylphenoxy)butylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is WKMRDJYVZNFOBR-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H26N2O2S2/c1-14-5-8-16(9-6-14)26-11-3-4-12-27-22-23-20(25)19-17-10-7-15(2)13-18(17)28-21(19)24-22/h5-6,8-9,15H,3-4,7,10-13H2,1-2H3,(H,23,24,25)/t15-/m0/s1.
What are the key properties of (7S)-7-methyl-2-[4-(4-methylphenoxy)butylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(7S)-7-methyl-2-[4-(4-methylphenoxy)butylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 414.60 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-methyl-2-[4-(4-methylphenoxy)butylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7575548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).