4-[2-[(dimethylamino)methyl]-4-oxo-3H-[1]benzothiolo[3,2-d]pyrimidin-8-yl]benzonitrile

C20H16N4OS — CID 135927923

IUPAC4-[2-[(dimethylamino)methyl]-4-oxo-3H-[1]benzothiolo[3,2-d]pyrimidin-8-yl]benzonitrile
SMILESCN(C)Cc1nc2c(sc3ccc(-c4ccc(C#N)cc4)cc32)c(=O)[nH]1
InChIInChI=1S/C20H16N4OS/c1-24(2)11-17-22-18-15-9-14(13-5-3-12(10-21)4-6-13)7-8-16(15)26-19(18)20(25)23-17/h3-9H,11H2,1-2H3,(H,22,23,25)
InChIKeyPZACVAVZCMGALO-UHFFFAOYSA-N
MW360.44 g/mol
LogP3.74
Rot. Bonds3

About 4-[2-[(dimethylamino)methyl]-4-oxo-3H-[1]benzothiolo[3,2-d]pyrimidin-8-yl]benzonitrile

4-[2-[(dimethylamino)methyl]-4-oxo-3H-[1]benzothiolo[3,2-d]pyrimidin-8-yl]benzonitrile (PubChem CID 135927923) has the molecular formula C20H16N4OS and a molecular weight of 360.44 g/mol. Its IUPAC name is 4-[2-[(dimethylamino)methyl]-4-oxo-3H-[1]benzothiolo[3,2-d]pyrimidin-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(dimethylamino)methyl]-4-oxo-3H-[1]benzothiolo[3,2-d]pyrimidin-8-yl]benzonitrile
PubChem CID135927923
Molecular FormulaC20H16N4OS
Molecular Weight360.44 g/mol
Exact Mass360.10
IUPAC Name4-[2-[(dimethylamino)methyl]-4-oxo-3H-[1]benzothiolo[3,2-d]pyrimidin-8-yl]benzonitrile
SMILESCN(C)Cc1nc2c(sc3ccc(-c4ccc(C#N)cc4)cc32)c(=O)[nH]1
InChIInChI=1S/C20H16N4OS/c1-24(2)11-17-22-18-15-9-14(13-5-3-12(10-21)4-6-13)7-8-16(15)26-19(18)20(25)23-17/h3-9H,11H2,1-2H3,(H,22,23,25)
InChIKeyPZACVAVZCMGALO-UHFFFAOYSA-N
XLogP3.74
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Benzothienopyrimidinone deriv., 14d
CID 135927921
Benzothienopyrimidinone deriv., 14a
CID 135927946
Benzothienopyrimidinone deriv., 20b
CID 135927973
8-[(E)-2-cyclopropylethenyl]-2-[(dimethylamino)methyl][1]benzothieno[3,2-d]pyrimidin-4(3H)-one
CID 135566502
Benzothienopyrimidinone deriv., 14h
CID 135927950
Benzothienopyrimidinone deriv., 10b
CID 135856897
Benzothienopyrimidinone deriv., 9
CID 135927906
Benzothienopyrimidinone deriv., 10a
CID 135927911
Benzothienopyrimidinone deriv., 11a
CID 135927912
Benzothienopyrimidinone deriv., 14b
CID 135927920
Benzothienopyrimidinone deriv., 15a
CID 135927928
Benzothienopyrimidinone deriv., 11b
CID 135927939

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(dimethylamino)methyl]-4-oxo-3H-[1]benzothiolo[3,2-d]pyrimidin-8-yl]benzonitrile?
The IUPAC name of 4-[2-[(dimethylamino)methyl]-4-oxo-3H-[1]benzothiolo[3,2-d]pyrimidin-8-yl]benzonitrile (CID 135927923) is 4-[2-[(dimethylamino)methyl]-4-oxo-3H-[1]benzothiolo[3,2-d]pyrimidin-8-yl]benzonitrile.
What is the SMILES notation for 4-[2-[(dimethylamino)methyl]-4-oxo-3H-[1]benzothiolo[3,2-d]pyrimidin-8-yl]benzonitrile?
The canonical SMILES for 4-[2-[(dimethylamino)methyl]-4-oxo-3H-[1]benzothiolo[3,2-d]pyrimidin-8-yl]benzonitrile is CN(C)Cc1nc2c(sc3ccc(-c4ccc(C#N)cc4)cc32)c(=O)[nH]1.
What is the InChIKey of 4-[2-[(dimethylamino)methyl]-4-oxo-3H-[1]benzothiolo[3,2-d]pyrimidin-8-yl]benzonitrile?
The InChIKey is PZACVAVZCMGALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4OS/c1-24(2)11-17-22-18-15-9-14(13-5-3-12(10-21)4-6-13)7-8-16(15)26-19(18)20(25)23-17/h3-9H,11H2,1-2H3,(H,22,23,25).
What are the key properties of 4-[2-[(dimethylamino)methyl]-4-oxo-3H-[1]benzothiolo[3,2-d]pyrimidin-8-yl]benzonitrile?
4-[2-[(dimethylamino)methyl]-4-oxo-3H-[1]benzothiolo[3,2-d]pyrimidin-8-yl]benzonitrile has a molecular weight of 360.44 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(dimethylamino)methyl]-4-oxo-3H-[1]benzothiolo[3,2-d]pyrimidin-8-yl]benzonitrile is sourced from PubChem (CID 135927923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).