4-amino-2-[1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]pyrimidine-5-carbonitrile

C17H12N6OS3 — CID 55373643

IUPAC4-amino-2-[1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]pyrimidine-5-carbonitrile
SMILESCC(Sc1ncc(C#N)c(N)n1)c1nc2scc(-c3cccs3)c2c(=O)[nH]1
InChIInChI=1S/C17H12N6OS3/c1-8(27-17-20-6-9(5-18)13(19)21-17)14-22-15(24)12-10(7-26-16(12)23-14)11-3-2-4-25-11/h2-4,6-8H,1H3,(H2,19,20,21)(H,22,23,24)
InChIKeyFXCZUDBHZAFQNY-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.81
Rot. Bonds4

About 4-amino-2-[1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]pyrimidine-5-carbonitrile

4-amino-2-[1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]pyrimidine-5-carbonitrile (PubChem CID 55373643) has the molecular formula C17H12N6OS3 and a molecular weight of 412.53 g/mol. Its IUPAC name is 4-amino-2-[1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-[1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]pyrimidine-5-carbonitrile
PubChem CID55373643
Molecular FormulaC17H12N6OS3
Molecular Weight412.53 g/mol
Exact Mass412.02
IUPAC Name4-amino-2-[1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]pyrimidine-5-carbonitrile
SMILESCC(Sc1ncc(C#N)c(N)n1)c1nc2scc(-c3cccs3)c2c(=O)[nH]1
InChIInChI=1S/C17H12N6OS3/c1-8(27-17-20-6-9(5-18)13(19)21-17)14-22-15(24)12-10(7-26-16(12)23-14)11-3-2-4-25-11/h2-4,6-8H,1H3,(H2,19,20,21)(H,22,23,24)
InChIKeyFXCZUDBHZAFQNY-UHFFFAOYSA-N
XLogP3.81
TPSA121.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-amino-2-[1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]pyrimidine-5-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

2-[(1S)-1-(4-fluorophenyl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7152328
2-[(1S)-1-(2,4-difluorophenyl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 8784756
2-[1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 55320352
2-[1-(1-propylimidazol-2-yl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 24629941
[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] N,N-diethylcarbamodithioate
CID 8818849
2-[(1R)-1-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 135860138
2-[(1R)-1-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 135928335
2-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 26008174
2-[(1S)-1-(1-cyclopropyltetrazol-5-yl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 9291616
2-[(1R)-1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7882505
2-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 8602484
2-[1-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 46792446

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-[1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]pyrimidine-5-carbonitrile (CID 55373643) is 4-amino-2-[1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-[1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-[1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]pyrimidine-5-carbonitrile is CC(Sc1ncc(C#N)c(N)n1)c1nc2scc(-c3cccs3)c2c(=O)[nH]1.
What is the InChIKey of 4-amino-2-[1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]pyrimidine-5-carbonitrile?
The InChIKey is FXCZUDBHZAFQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N6OS3/c1-8(27-17-20-6-9(5-18)13(19)21-17)14-22-15(24)12-10(7-26-16(12)23-14)11-3-2-4-25-11/h2-4,6-8H,1H3,(H2,19,20,21)(H,22,23,24).
What are the key properties of 4-amino-2-[1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]pyrimidine-5-carbonitrile?
4-amino-2-[1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]pyrimidine-5-carbonitrile has a molecular weight of 412.53 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 55373643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).