3-(2,6-dimethyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanenitrile

C17H15N3S2 — CID 39159403

IUPAC3-(2,6-dimethyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanenitrile
SMILESCc1nc(SCCC#N)c2c(-c3ccccc3)c(C)sc2n1
InChIInChI=1S/C17H15N3S2/c1-11-14(13-7-4-3-5-8-13)15-16(21-10-6-9-18)19-12(2)20-17(15)22-11/h3-5,7-8H,6,10H2,1-2H3
InChIKeyPGYNXOUQRRPIGP-UHFFFAOYSA-N
MW325.46 g/mol
LogP4.98
Rot. Bonds4

About 3-(2,6-dimethyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanenitrile

3-(2,6-dimethyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanenitrile (PubChem CID 39159403) has the molecular formula C17H15N3S2 and a molecular weight of 325.46 g/mol. Its IUPAC name is 3-(2,6-dimethyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanenitrile.

Molecular Properties

Compound Name3-(2,6-dimethyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanenitrile
PubChem CID39159403
Molecular FormulaC17H15N3S2
Molecular Weight325.46 g/mol
Exact Mass325.07
IUPAC Name3-(2,6-dimethyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanenitrile
SMILESCc1nc(SCCC#N)c2c(-c3ccccc3)c(C)sc2n1
InChIInChI=1S/C17H15N3S2/c1-11-14(13-7-4-3-5-8-13)15-16(21-10-6-9-18)19-12(2)20-17(15)22-11/h3-5,7-8H,6,10H2,1-2H3
InChIKeyPGYNXOUQRRPIGP-UHFFFAOYSA-N
XLogP4.98
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 54.98
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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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanenitrile?
The IUPAC name of 3-(2,6-dimethyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanenitrile (CID 39159403) is 3-(2,6-dimethyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanenitrile.
What is the SMILES notation for 3-(2,6-dimethyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanenitrile?
The canonical SMILES for 3-(2,6-dimethyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanenitrile is Cc1nc(SCCC#N)c2c(-c3ccccc3)c(C)sc2n1.
What is the InChIKey of 3-(2,6-dimethyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanenitrile?
The InChIKey is PGYNXOUQRRPIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3S2/c1-11-14(13-7-4-3-5-8-13)15-16(21-10-6-9-18)19-12(2)20-17(15)22-11/h3-5,7-8H,6,10H2,1-2H3.
What are the key properties of 3-(2,6-dimethyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanenitrile?
3-(2,6-dimethyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanenitrile has a molecular weight of 325.46 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanenitrile is sourced from PubChem (CID 39159403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).