4-chloro-2-ethylsulfanyl-6-phenylthieno[2,3-d]pyrimidine

C14H11ClN2S2 — CID 95528658

IUPAC4-chloro-2-ethylsulfanyl-6-phenylthieno[2,3-d]pyrimidine
SMILESCCSc1nc(Cl)c2cc(-c3ccccc3)sc2n1
InChIInChI=1S/C14H11ClN2S2/c1-2-18-14-16-12(15)10-8-11(19-13(10)17-14)9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChIKeyOMBWGUBXNQKQMQ-UHFFFAOYSA-N
MW306.84 g/mol
LogP5.12
Rot. Bonds3

About 4-chloro-2-ethylsulfanyl-6-phenylthieno[2,3-d]pyrimidine

4-chloro-2-ethylsulfanyl-6-phenylthieno[2,3-d]pyrimidine (PubChem CID 95528658) has the molecular formula C14H11ClN2S2 and a molecular weight of 306.84 g/mol. Its IUPAC name is 4-chloro-2-ethylsulfanyl-6-phenylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-ethylsulfanyl-6-phenylthieno[2,3-d]pyrimidine
PubChem CID95528658
Molecular FormulaC14H11ClN2S2
Molecular Weight306.84 g/mol
Exact Mass306.01
IUPAC Name4-chloro-2-ethylsulfanyl-6-phenylthieno[2,3-d]pyrimidine
SMILESCCSc1nc(Cl)c2cc(-c3ccccc3)sc2n1
InChIInChI=1S/C14H11ClN2S2/c1-2-18-14-16-12(15)10-8-11(19-13(10)17-14)9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChIKeyOMBWGUBXNQKQMQ-UHFFFAOYSA-N
XLogP5.12
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.84
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-ethylsulfanyl-6-phenylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-2-ethylsulfanyl-6-phenylthieno[2,3-d]pyrimidine (CID 95528658) is 4-chloro-2-ethylsulfanyl-6-phenylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-2-ethylsulfanyl-6-phenylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-2-ethylsulfanyl-6-phenylthieno[2,3-d]pyrimidine is CCSc1nc(Cl)c2cc(-c3ccccc3)sc2n1.
What is the InChIKey of 4-chloro-2-ethylsulfanyl-6-phenylthieno[2,3-d]pyrimidine?
The InChIKey is OMBWGUBXNQKQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2S2/c1-2-18-14-16-12(15)10-8-11(19-13(10)17-14)9-6-4-3-5-7-9/h3-8H,2H2,1H3.
What are the key properties of 4-chloro-2-ethylsulfanyl-6-phenylthieno[2,3-d]pyrimidine?
4-chloro-2-ethylsulfanyl-6-phenylthieno[2,3-d]pyrimidine has a molecular weight of 306.84 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-ethylsulfanyl-6-phenylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 95528658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).