6-(benzylamino)-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-7-carbonitrile

C14H10N4O2S — CID 57336363

IUPAC6-(benzylamino)-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-7-carbonitrile
SMILESN#Cc1c(NCc2ccccc2)sc2c(=O)[nH]c(=O)[nH]c12
InChIInChI=1S/C14H10N4O2S/c15-6-9-10-11(12(19)18-14(20)17-10)21-13(9)16-7-8-4-2-1-3-5-8/h1-5,16H,7H2,(H2,17,18,19,20)
InChIKeyQNPCGDIIBLZRNT-UHFFFAOYSA-N
MW298.33 g/mol
LogP1.76
Rot. Bonds3

About 6-(benzylamino)-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-7-carbonitrile

6-(benzylamino)-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 57336363) has the molecular formula C14H10N4O2S and a molecular weight of 298.33 g/mol. Its IUPAC name is 6-(benzylamino)-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name6-(benzylamino)-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-7-carbonitrile
PubChem CID57336363
Molecular FormulaC14H10N4O2S
Molecular Weight298.33 g/mol
Exact Mass298.05
IUPAC Name6-(benzylamino)-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-7-carbonitrile
SMILESN#Cc1c(NCc2ccccc2)sc2c(=O)[nH]c(=O)[nH]c12
InChIInChI=1S/C14H10N4O2S/c15-6-9-10-11(12(19)18-14(20)17-10)21-13(9)16-7-8-4-2-1-3-5-8/h1-5,16H,7H2,(H2,17,18,19,20)
InChIKeyQNPCGDIIBLZRNT-UHFFFAOYSA-N
XLogP1.76
TPSA101.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-dioxo-6-(propylamino)-1H-thieno[3,2-d]pyrimidine-7-carbonitrile
CID 57336362
2,4-dioxo-6-(pyridin-2-ylmethylsulfanyl)-1H-thieno[3,2-d]pyrimidine-7-carbonitrile
CID 6499489
3-amino-5-(benzylamino)-4-cyano-N-ethylthiophene-2-carboxamide
CID 103424930
2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 7444483
4-(benzylamino)-2-oxo-1H-pyridine-3-carbonitrile
CID 13150306
6-[(2,6-dichlorophenyl)methylsulfanyl]-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-7-carbonitrile
CID 6501925
4-(benzylamino)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile
CID 138518193
2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 6499514
2-(benzylamino)-4H-[1,3]thiazolo[5,4-d]pyrimidine-5,7-dione
CID 12500510
2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-(3,4-difluorophenyl)acetamide
CID 6499519
2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 6499524
3-amino-5-[(4-fluorophenyl)methylamino]thiophene-2,4-dicarbonitrile
CID 103425980

Frequently Asked Questions

What is the IUPAC name of 6-(benzylamino)-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 6-(benzylamino)-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-7-carbonitrile (CID 57336363) is 6-(benzylamino)-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 6-(benzylamino)-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 6-(benzylamino)-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-7-carbonitrile is N#Cc1c(NCc2ccccc2)sc2c(=O)[nH]c(=O)[nH]c12.
What is the InChIKey of 6-(benzylamino)-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is QNPCGDIIBLZRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O2S/c15-6-9-10-11(12(19)18-14(20)17-10)21-13(9)16-7-8-4-2-1-3-5-8/h1-5,16H,7H2,(H2,17,18,19,20).
What are the key properties of 6-(benzylamino)-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-7-carbonitrile?
6-(benzylamino)-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 298.33 g/mol, XLogP of 1.76, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzylamino)-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 57336363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).