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

C23H25N3O3S2 — CID 24590090

IUPAC3-(2-methoxyphenyl)-2-(2-oxoazepan-3-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccccc1-n1c(SC2CCCCNC2=O)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C23H25N3O3S2/c1-29-16-10-4-3-9-15(16)26-22(28)19-14-8-2-5-11-17(14)30-21(19)25-23(26)31-18-12-6-7-13-24-20(18)27/h3-4,9-10,18H,2,5-8,11-13H2,1H3,(H,24,27)
InChIKeyHWUPVMGHGVLGOO-UHFFFAOYSA-N
MW455.61 g/mol
LogP4.10
Rot. Bonds4

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

3-(2-methoxyphenyl)-2-(2-oxoazepan-3-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 24590090) has the molecular formula C23H25N3O3S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-2-(2-oxoazepan-3-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-2-(2-oxoazepan-3-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID24590090
Molecular FormulaC23H25N3O3S2
Molecular Weight455.61 g/mol
Exact Mass455.13
IUPAC Name3-(2-methoxyphenyl)-2-(2-oxoazepan-3-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccccc1-n1c(SC2CCCCNC2=O)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C23H25N3O3S2/c1-29-16-10-4-3-9-15(16)26-22(28)19-14-8-2-5-11-17(14)30-21(19)25-23(26)31-18-12-6-7-13-24-20(18)27/h3-4,9-10,18H,2,5-8,11-13H2,1H3,(H,24,27)
InChIKeyHWUPVMGHGVLGOO-UHFFFAOYSA-N
XLogP4.10
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-ethoxyphenyl)-2-(2-oxoazepan-3-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24595780
N,N-diethyl-2-[[3-(2-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2610809
11-(2-methoxyphenyl)-10-(2-methylprop-2-enylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 1293574
4-[2-[[3-(2-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]benzonitrile
CID 2379948
2-(2-oxoazepan-3-yl)sulfanyl-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24597170
N-carbamoyl-2-[[3-(2-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2610825
3-(2-methoxyphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2610851
3-(2-fluorophenyl)-2-[(3R)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2602161
3-(2-methoxyphenyl)-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 36682664
3-(2-methoxyphenyl)-2-[[(5S)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2452261
3-(2-fluorophenyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7167597
2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42794246

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-2-(2-oxoazepan-3-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(2-methoxyphenyl)-2-(2-oxoazepan-3-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 24590090) is 3-(2-methoxyphenyl)-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-(2-methoxyphenyl)-2-(2-oxoazepan-3-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(2-methoxyphenyl)-2-(2-oxoazepan-3-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1ccccc1-n1c(SC2CCCCNC2=O)nc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 3-(2-methoxyphenyl)-2-(2-oxoazepan-3-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is HWUPVMGHGVLGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S2/c1-29-16-10-4-3-9-15(16)26-22(28)19-14-8-2-5-11-17(14)30-21(19)25-23(26)31-18-12-6-7-13-24-20(18)27/h3-4,9-10,18H,2,5-8,11-13H2,1H3,(H,24,27).
What are the key properties of 3-(2-methoxyphenyl)-2-(2-oxoazepan-3-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-(2-methoxyphenyl)-2-(2-oxoazepan-3-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 455.61 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-2-(2-oxoazepan-3-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 24590090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).