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

C25H21N3O3S — CID 15989088

IUPAC2-[[3-(3-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]methyl]benzonitrile
SMILESCOc1cccc(-n2c(=O)c3c4c(sc3n(Cc3ccccc3C#N)c2=O)CCCC4)c1
InChIInChI=1S/C25H21N3O3S/c1-31-19-10-6-9-18(13-19)28-23(29)22-20-11-4-5-12-21(20)32-24(22)27(25(28)30)15-17-8-3-2-7-16(17)14-26/h2-3,6-10,13H,4-5,11-12,15H2,1H3
InChIKeyJUNGNKOIVHAZNI-UHFFFAOYSA-N
MW443.53 g/mol
LogP4.02
Rot. Bonds4

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

2-[[3-(3-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]methyl]benzonitrile (PubChem CID 15989088) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is 2-[[3-(3-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-(3-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]methyl]benzonitrile
PubChem CID15989088
Molecular FormulaC25H21N3O3S
Molecular Weight443.53 g/mol
Exact Mass443.13
IUPAC Name2-[[3-(3-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]methyl]benzonitrile
SMILESCOc1cccc(-n2c(=O)c3c4c(sc3n(Cc3ccccc3C#N)c2=O)CCCC4)c1
InChIInChI=1S/C25H21N3O3S/c1-31-19-10-6-9-18(13-19)28-23(29)22-20-11-4-5-12-21(20)32-24(22)27(25(28)30)15-17-8-3-2-7-16(17)14-26/h2-3,6-10,13H,4-5,11-12,15H2,1H3
InChIKeyJUNGNKOIVHAZNI-UHFFFAOYSA-N
XLogP4.02
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[3-(3-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]methyl]benzonitrile (CID 15989088) is 2-[[3-(3-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-(3-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[3-(3-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]methyl]benzonitrile is COc1cccc(-n2c(=O)c3c4c(sc3n(Cc3ccccc3C#N)c2=O)CCCC4)c1.
What is the InChIKey of 2-[[3-(3-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]methyl]benzonitrile?
The InChIKey is JUNGNKOIVHAZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3S/c1-31-19-10-6-9-18(13-19)28-23(29)22-20-11-4-5-12-21(20)32-24(22)27(25(28)30)15-17-8-3-2-7-16(17)14-26/h2-3,6-10,13H,4-5,11-12,15H2,1H3.
What are the key properties of 2-[[3-(3-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]methyl]benzonitrile?
2-[[3-(3-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]methyl]benzonitrile has a molecular weight of 443.53 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 15989088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).