4-oxo-3-pentylthieno[3,2-d]pyrimidine-2-carbonitrile

C12H13N3OS — CID 10824395

IUPAC4-oxo-3-pentylthieno[3,2-d]pyrimidine-2-carbonitrile
SMILESCCCCCn1c(C#N)nc2ccsc2c1=O
InChIInChI=1S/C12H13N3OS/c1-2-3-4-6-15-10(8-13)14-9-5-7-17-11(9)12(15)16/h5,7H,2-4,6H2,1H3
InChIKeyRDQYXDKUJXRFLX-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.52
Rot. Bonds4

About 4-oxo-3-pentylthieno[3,2-d]pyrimidine-2-carbonitrile

4-oxo-3-pentylthieno[3,2-d]pyrimidine-2-carbonitrile (PubChem CID 10824395) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 4-oxo-3-pentylthieno[3,2-d]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-oxo-3-pentylthieno[3,2-d]pyrimidine-2-carbonitrile
PubChem CID10824395
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name4-oxo-3-pentylthieno[3,2-d]pyrimidine-2-carbonitrile
SMILESCCCCCn1c(C#N)nc2ccsc2c1=O
InChIInChI=1S/C12H13N3OS/c1-2-3-4-6-15-10(8-13)14-9-5-7-17-11(9)12(15)16/h5,7H,2-4,6H2,1H3
InChIKeyRDQYXDKUJXRFLX-UHFFFAOYSA-N
XLogP2.52
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-4-oxothieno[3,2-d]pyrimidine-2-carbonitrile
CID 10706927
2-[(2-fluorophenyl)methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one
CID 53331656
3-hexylthieno[3,2-d]pyrimidin-4-one
CID 115582354
3-nonylthieno[3,2-d]pyrimidin-4-one
CID 115582352
2-[(3-chlorophenyl)methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one
CID 53331661
N-tert-butyl-2-(3-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 46922510
2-(4-aminopiperidin-1-yl)-3-butylthieno[3,2-d]pyrimidin-4-one
CID 94674877
N-[(2S)-butan-2-yl]-2-(3-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 51392839
3-butyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
CID 3644807
3-ethyl-2-propylsulfanylthieno[3,2-d]pyrimidin-4-one
CID 3484012
3-pentyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 43525578
11-octyl-3,7,15,19-tetrathia-11-azapentacyclo[11.6.0.02,9.04,8.014,18]nonadeca-1(13),2(9),4(8),5,14(18),16-hexaene-10,12-dione
CID 130404464

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-pentylthieno[3,2-d]pyrimidine-2-carbonitrile?
The IUPAC name of 4-oxo-3-pentylthieno[3,2-d]pyrimidine-2-carbonitrile (CID 10824395) is 4-oxo-3-pentylthieno[3,2-d]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-oxo-3-pentylthieno[3,2-d]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-oxo-3-pentylthieno[3,2-d]pyrimidine-2-carbonitrile is CCCCCn1c(C#N)nc2ccsc2c1=O.
What is the InChIKey of 4-oxo-3-pentylthieno[3,2-d]pyrimidine-2-carbonitrile?
The InChIKey is RDQYXDKUJXRFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-2-3-4-6-15-10(8-13)14-9-5-7-17-11(9)12(15)16/h5,7H,2-4,6H2,1H3.
What are the key properties of 4-oxo-3-pentylthieno[3,2-d]pyrimidine-2-carbonitrile?
4-oxo-3-pentylthieno[3,2-d]pyrimidine-2-carbonitrile has a molecular weight of 247.32 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-pentylthieno[3,2-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 10824395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).