3-(4-ethoxyphenyl)-2-(2-oxoazepan-3-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C24H27N3O3S2 — CID 24595780

IUPAC3-(4-ethoxyphenyl)-2-(2-oxoazepan-3-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCOc1ccc(-n2c(SC3CCCCNC3=O)nc3sc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C24H27N3O3S2/c1-2-30-16-12-10-15(11-13-16)27-23(29)20-17-7-3-4-8-18(17)31-22(20)26-24(27)32-19-9-5-6-14-25-21(19)28/h10-13,19H,2-9,14H2,1H3,(H,25,28)
InChIKeyPNZUQBUOCYEADT-UHFFFAOYSA-N
MW469.63 g/mol
LogP4.49
Rot. Bonds5

About 3-(4-ethoxyphenyl)-2-(2-oxoazepan-3-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-(4-ethoxyphenyl)-2-(2-oxoazepan-3-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 24595780) has the molecular formula C24H27N3O3S2 and a molecular weight of 469.63 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-2-(2-oxoazepan-3-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-2-(2-oxoazepan-3-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID24595780
Molecular FormulaC24H27N3O3S2
Molecular Weight469.63 g/mol
Exact Mass469.15
IUPAC Name3-(4-ethoxyphenyl)-2-(2-oxoazepan-3-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCOc1ccc(-n2c(SC3CCCCNC3=O)nc3sc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C24H27N3O3S2/c1-2-30-16-12-10-15(11-13-16)27-23(29)20-17-7-3-4-8-18(17)31-22(20)26-24(27)32-19-9-5-6-14-25-21(19)28/h10-13,19H,2-9,14H2,1H3,(H,25,28)
InChIKeyPNZUQBUOCYEADT-UHFFFAOYSA-N
XLogP4.49
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-methoxyphenyl)-2-(2-oxoazepan-3-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24590090
2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 989858
2-(2-oxoazepan-3-yl)sulfanyl-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24597170
11-(4-ethoxyphenyl)-10-(2-phenoxyethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 5158533
2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 16536184
2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 4054441
2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
CID 3487178
3-(3-chloro-4-methylphenyl)-2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3919760
3-(4-methylphenyl)-2-[(3R)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7459412
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
10-[(2-chloro-6-fluorophenyl)methylsulfanyl]-11-(4-ethoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 4516432
N-(4-butan-2-ylphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3745207

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-2-(2-oxoazepan-3-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(4-ethoxyphenyl)-2-(2-oxoazepan-3-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 24595780) is 3-(4-ethoxyphenyl)-2-(2-oxoazepan-3-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-ethoxyphenyl)-2-(2-oxoazepan-3-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-ethoxyphenyl)-2-(2-oxoazepan-3-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCOc1ccc(-n2c(SC3CCCCNC3=O)nc3sc4c(c3c2=O)CCCC4)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-2-(2-oxoazepan-3-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is PNZUQBUOCYEADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S2/c1-2-30-16-12-10-15(11-13-16)27-23(29)20-17-7-3-4-8-18(17)31-22(20)26-24(27)32-19-9-5-6-14-25-21(19)28/h10-13,19H,2-9,14H2,1H3,(H,25,28).
What are the key properties of 3-(4-ethoxyphenyl)-2-(2-oxoazepan-3-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-(4-ethoxyphenyl)-2-(2-oxoazepan-3-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 469.63 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-2-(2-oxoazepan-3-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 24595780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).