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

C26H21N3O3S2 — CID 2379948

IUPAC4-[2-[[3-(2-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]benzonitrile
SMILESCOc1ccccc1-n1c(SCC(=O)c2ccc(C#N)cc2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C26H21N3O3S2/c1-32-21-8-4-3-7-19(21)29-25(31)23-18-6-2-5-9-22(18)34-24(23)28-26(29)33-15-20(30)17-12-10-16(14-27)11-13-17/h3-4,7-8,10-13H,2,5-6,9,15H2,1H3
InChIKeyZJFQYDKMNCXFTP-UHFFFAOYSA-N
MW487.61 g/mol
LogP5.18
Rot. Bonds6

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

4-[2-[[3-(2-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]benzonitrile (PubChem CID 2379948) has the molecular formula C26H21N3O3S2 and a molecular weight of 487.61 g/mol. Its IUPAC name is 4-[2-[[3-(2-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[[3-(2-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]benzonitrile
PubChem CID2379948
Molecular FormulaC26H21N3O3S2
Molecular Weight487.61 g/mol
Exact Mass487.10
IUPAC Name4-[2-[[3-(2-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]benzonitrile
SMILESCOc1ccccc1-n1c(SCC(=O)c2ccc(C#N)cc2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C26H21N3O3S2/c1-32-21-8-4-3-7-19(21)29-25(31)23-18-6-2-5-9-22(18)34-24(23)28-26(29)33-15-20(30)17-12-10-16(14-27)11-13-17/h3-4,7-8,10-13H,2,5-6,9,15H2,1H3
InChIKeyZJFQYDKMNCXFTP-UHFFFAOYSA-N
XLogP5.18
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.61
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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
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-fluorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3416537
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-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2060042
4-[2-[[3-(2-methylpropyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]benzonitrile
CID 2339808
N-(4-cyanophenyl)-2-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4029461
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
4-(3-methoxyphenyl)-5-phenacylsulfanyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 2364739
3-(2-methoxyphenyl)-2-(2-oxoazepan-3-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24590090
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-(2-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]benzonitrile?
The IUPAC name of 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) is 4-[2-[[3-(2-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]benzonitrile.
What is the SMILES notation for 4-[2-[[3-(2-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]benzonitrile?
The canonical SMILES for 4-[2-[[3-(2-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]benzonitrile is COc1ccccc1-n1c(SCC(=O)c2ccc(C#N)cc2)nc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 4-[2-[[3-(2-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]benzonitrile?
The InChIKey is ZJFQYDKMNCXFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3S2/c1-32-21-8-4-3-7-19(21)29-25(31)23-18-6-2-5-9-22(18)34-24(23)28-26(29)33-15-20(30)17-12-10-16(14-27)11-13-17/h3-4,7-8,10-13H,2,5-6,9,15H2,1H3.
What are the key properties of 4-[2-[[3-(2-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]benzonitrile?
4-[2-[[3-(2-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]benzonitrile has a molecular weight of 487.61 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-(2-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]benzonitrile is sourced from PubChem (CID 2379948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).