ethane;3-(4-methylcyclohexa-1,5-dien-1-yl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C20H26N2OS2 — CID 143656396

IUPACethane;3-(4-methylcyclohexa-1,5-dien-1-yl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC.CSc1nc2sc3c(c2c(=O)n1C1=CCC(C)C=C1)CCCC3
InChIInChI=1S/C18H20N2OS2.C2H6/c1-11-7-9-12(10-8-11)20-17(21)15-13-5-3-4-6-14(13)23-16(15)19-18(20)22-2;1-2/h7,9-11H,3-6,8H2,1-2H3;1-2H3
InChIKeyNATHWWUWRDATES-UHFFFAOYSA-N
MW374.58 g/mol
LogP5.52
Rot. Bonds2

About ethane;3-(4-methylcyclohexa-1,5-dien-1-yl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

ethane;3-(4-methylcyclohexa-1,5-dien-1-yl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 143656396) has the molecular formula C20H26N2OS2 and a molecular weight of 374.58 g/mol. Its IUPAC name is ethane;3-(4-methylcyclohexa-1,5-dien-1-yl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Nameethane;3-(4-methylcyclohexa-1,5-dien-1-yl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID143656396
Molecular FormulaC20H26N2OS2
Molecular Weight374.58 g/mol
Exact Mass374.15
IUPAC Nameethane;3-(4-methylcyclohexa-1,5-dien-1-yl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC.CSc1nc2sc3c(c2c(=O)n1C1=CCC(C)C=C1)CCCC3
InChIInChI=1S/C18H20N2OS2.C2H6/c1-11-7-9-12(10-8-11)20-17(21)15-13-5-3-4-6-14(13)23-16(15)19-18(20)22-2;1-2/h7,9-11H,3-6,8H2,1-2H3;1-2H3
InChIKeyNATHWWUWRDATES-UHFFFAOYSA-N
XLogP5.52
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.58
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethane;3-(4-methylcyclohexa-1,5-dien-1-yl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

3-(4-methylphenyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 767974
3-(2-fluorophenyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7167597
11-methyl-10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2258983
11-(4-chlorophenyl)-10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 41032596
4-butyl-5-methylsulfanyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 3803695
3-(furan-2-ylmethyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7953831
3-methyl-2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 133425445
2-[(4-fluorophenyl)methylsulfanyl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 5005322
2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid
CID 3135954
11,11-dimethyl-5-methylsulfanyl-4-phenyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 1386217
2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-3-(2-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2602171
3-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2060042

Frequently Asked Questions

What is the IUPAC name of ethane;3-(4-methylcyclohexa-1,5-dien-1-yl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of ethane;3-(4-methylcyclohexa-1,5-dien-1-yl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 143656396) is ethane;3-(4-methylcyclohexa-1,5-dien-1-yl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for ethane;3-(4-methylcyclohexa-1,5-dien-1-yl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for ethane;3-(4-methylcyclohexa-1,5-dien-1-yl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC.CSc1nc2sc3c(c2c(=O)n1C1=CCC(C)C=C1)CCCC3.
What is the InChIKey of ethane;3-(4-methylcyclohexa-1,5-dien-1-yl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is NATHWWUWRDATES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2OS2.C2H6/c1-11-7-9-12(10-8-11)20-17(21)15-13-5-3-4-6-14(13)23-16(15)19-18(20)22-2;1-2/h7,9-11H,3-6,8H2,1-2H3;1-2H3.
What are the key properties of ethane;3-(4-methylcyclohexa-1,5-dien-1-yl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
ethane;3-(4-methylcyclohexa-1,5-dien-1-yl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 374.58 g/mol, XLogP of 5.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(4-methylcyclohexa-1,5-dien-1-yl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 143656396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).