4-chloro-5-(3-chloro-1H-indol-4-yl)-6-ethylthieno[2,3-d]pyrimidine

C16H11Cl2N3S — CID 135340182

IUPAC4-chloro-5-(3-chloro-1H-indol-4-yl)-6-ethylthieno[2,3-d]pyrimidine
SMILESCCc1sc2ncnc(Cl)c2c1-c1cccc2[nH]cc(Cl)c12
InChIInChI=1S/C16H11Cl2N3S/c1-2-11-13(14-15(18)20-7-21-16(14)22-11)8-4-3-5-10-12(8)9(17)6-19-10/h3-7,19H,2H2,1H3
InChIKeyWZGNUKNEHNRSMW-UHFFFAOYSA-N
MW348.26 g/mol
LogP5.71
Rot. Bonds2

About 4-chloro-5-(3-chloro-1H-indol-4-yl)-6-ethylthieno[2,3-d]pyrimidine

4-chloro-5-(3-chloro-1H-indol-4-yl)-6-ethylthieno[2,3-d]pyrimidine (PubChem CID 135340182) has the molecular formula C16H11Cl2N3S and a molecular weight of 348.26 g/mol. Its IUPAC name is 4-chloro-5-(3-chloro-1H-indol-4-yl)-6-ethylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-5-(3-chloro-1H-indol-4-yl)-6-ethylthieno[2,3-d]pyrimidine
PubChem CID135340182
Molecular FormulaC16H11Cl2N3S
Molecular Weight348.26 g/mol
Exact Mass347.01
IUPAC Name4-chloro-5-(3-chloro-1H-indol-4-yl)-6-ethylthieno[2,3-d]pyrimidine
SMILESCCc1sc2ncnc(Cl)c2c1-c1cccc2[nH]cc(Cl)c12
InChIInChI=1S/C16H11Cl2N3S/c1-2-11-13(14-15(18)20-7-21-16(14)22-11)8-4-3-5-10-12(8)9(17)6-19-10/h3-7,19H,2H2,1H3
InChIKeyWZGNUKNEHNRSMW-UHFFFAOYSA-N
XLogP5.71
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.26
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(3-chloro-1H-indol-4-yl)-6-ethylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-5-(3-chloro-1H-indol-4-yl)-6-ethylthieno[2,3-d]pyrimidine (CID 135340182) is 4-chloro-5-(3-chloro-1H-indol-4-yl)-6-ethylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-5-(3-chloro-1H-indol-4-yl)-6-ethylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-5-(3-chloro-1H-indol-4-yl)-6-ethylthieno[2,3-d]pyrimidine is CCc1sc2ncnc(Cl)c2c1-c1cccc2[nH]cc(Cl)c12.
What is the InChIKey of 4-chloro-5-(3-chloro-1H-indol-4-yl)-6-ethylthieno[2,3-d]pyrimidine?
The InChIKey is WZGNUKNEHNRSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N3S/c1-2-11-13(14-15(18)20-7-21-16(14)22-11)8-4-3-5-10-12(8)9(17)6-19-10/h3-7,19H,2H2,1H3.
What are the key properties of 4-chloro-5-(3-chloro-1H-indol-4-yl)-6-ethylthieno[2,3-d]pyrimidine?
4-chloro-5-(3-chloro-1H-indol-4-yl)-6-ethylthieno[2,3-d]pyrimidine has a molecular weight of 348.26 g/mol, XLogP of 5.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(3-chloro-1H-indol-4-yl)-6-ethylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 135340182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).