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

C18H18N2O2S2 — CID 1068846

IUPAC3-(4-methoxyphenyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-n2c(SC)nc3sc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C18H18N2O2S2/c1-22-12-9-7-11(8-10-12)20-17(21)15-13-5-3-4-6-14(13)24-16(15)19-18(20)23-2/h7-10H,3-6H2,1-2H3
InChIKeyBIMGRIKMGGFPIT-UHFFFAOYSA-N
MW358.49 g/mol
LogP4.06
Rot. Bonds3

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

3-(4-methoxyphenyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 1068846) has the molecular formula C18H18N2O2S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID1068846
Molecular FormulaC18H18N2O2S2
Molecular Weight358.49 g/mol
Exact Mass358.08
IUPAC Name3-(4-methoxyphenyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-n2c(SC)nc3sc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C18H18N2O2S2/c1-22-12-9-7-11(8-10-12)20-17(21)15-13-5-3-4-6-14(13)24-16(15)19-18(20)23-2/h7-10H,3-6H2,1-2H3
InChIKeyBIMGRIKMGGFPIT-UHFFFAOYSA-N
XLogP4.06
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(4-methoxyphenyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 1068846) is 3-(4-methoxyphenyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-methoxyphenyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1ccc(-n2c(SC)nc3sc4c(c3c2=O)CCCC4)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is BIMGRIKMGGFPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S2/c1-22-12-9-7-11(8-10-12)20-17(21)15-13-5-3-4-6-14(13)24-16(15)19-18(20)23-2/h7-10H,3-6H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-(4-methoxyphenyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 358.49 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 1068846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).