(2S)-2-[(4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]pentanedinitrile

C12H10N4OS — CID 32534091

IUPAC(2S)-2-[(4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]pentanedinitrile
SMILESN#CCC[C@H](C#N)Cn1cnc2ccsc2c1=O
InChIInChI=1S/C12H10N4OS/c13-4-1-2-9(6-14)7-16-8-15-10-3-5-18-11(10)12(16)17/h3,5,8-9H,1-2,7H2/t9-/m1/s1
InChIKeyXTLMGAFLMSMNIR-SECBINFHSA-N
MW258.31 g/mol
LogP1.90
Rot. Bonds4

About (2S)-2-[(4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]pentanedinitrile

(2S)-2-[(4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]pentanedinitrile (PubChem CID 32534091) has the molecular formula C12H10N4OS and a molecular weight of 258.31 g/mol. Its IUPAC name is (2S)-2-[(4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]pentanedinitrile.

Molecular Properties

Compound Name(2S)-2-[(4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]pentanedinitrile
PubChem CID32534091
Molecular FormulaC12H10N4OS
Molecular Weight258.31 g/mol
Exact Mass258.06
IUPAC Name(2S)-2-[(4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]pentanedinitrile
SMILESN#CCC[C@H](C#N)Cn1cnc2ccsc2c1=O
InChIInChI=1S/C12H10N4OS/c13-4-1-2-9(6-14)7-16-8-15-10-3-5-18-11(10)12(16)17/h3,5,8-9H,1-2,7H2/t9-/m1/s1
InChIKeyXTLMGAFLMSMNIR-SECBINFHSA-N
XLogP1.90
TPSA82.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]pentanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]pentanedinitrile?
The IUPAC name of (2S)-2-[(4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]pentanedinitrile (CID 32534091) is (2S)-2-[(4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]pentanedinitrile.
What is the SMILES notation for (2S)-2-[(4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]pentanedinitrile?
The canonical SMILES for (2S)-2-[(4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]pentanedinitrile is N#CCC[C@H](C#N)Cn1cnc2ccsc2c1=O.
What is the InChIKey of (2S)-2-[(4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]pentanedinitrile?
The InChIKey is XTLMGAFLMSMNIR-SECBINFHSA-N. The full InChI is InChI=1S/C12H10N4OS/c13-4-1-2-9(6-14)7-16-8-15-10-3-5-18-11(10)12(16)17/h3,5,8-9H,1-2,7H2/t9-/m1/s1.
What are the key properties of (2S)-2-[(4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]pentanedinitrile?
(2S)-2-[(4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]pentanedinitrile has a molecular weight of 258.31 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]pentanedinitrile is sourced from PubChem (CID 32534091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).