5-(4-chlorophenyl)-4-(1-phenyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidine

C19H11ClN6S2 — CID 2239582

IUPAC5-(4-chlorophenyl)-4-(1-phenyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidine
SMILESClc1ccc(-c2csc3ncnc(Sc4nnnn4-c4ccccc4)c23)cc1
InChIInChI=1S/C19H11ClN6S2/c20-13-8-6-12(7-9-13)15-10-27-17-16(15)18(22-11-21-17)28-19-23-24-25-26(19)14-4-2-1-3-5-14/h1-11H
InChIKeyHZWCFJHTNBMQSB-UHFFFAOYSA-N
MW422.93 g/mol
LogP5.14
Rot. Bonds4

About 5-(4-chlorophenyl)-4-(1-phenyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidine

5-(4-chlorophenyl)-4-(1-phenyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidine (PubChem CID 2239582) has the molecular formula C19H11ClN6S2 and a molecular weight of 422.93 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-(1-phenyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-(1-phenyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidine
PubChem CID2239582
Molecular FormulaC19H11ClN6S2
Molecular Weight422.93 g/mol
Exact Mass422.02
IUPAC Name5-(4-chlorophenyl)-4-(1-phenyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidine
SMILESClc1ccc(-c2csc3ncnc(Sc4nnnn4-c4ccccc4)c23)cc1
InChIInChI=1S/C19H11ClN6S2/c20-13-8-6-12(7-9-13)15-10-27-17-16(15)18(22-11-21-17)28-19-23-24-25-26(19)14-4-2-1-3-5-14/h1-11H
InChIKeyHZWCFJHTNBMQSB-UHFFFAOYSA-N
XLogP5.14
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.93
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-(1-phenyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidine?
The IUPAC name of 5-(4-chlorophenyl)-4-(1-phenyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidine (CID 2239582) is 5-(4-chlorophenyl)-4-(1-phenyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 5-(4-chlorophenyl)-4-(1-phenyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidine?
The canonical SMILES for 5-(4-chlorophenyl)-4-(1-phenyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidine is Clc1ccc(-c2csc3ncnc(Sc4nnnn4-c4ccccc4)c23)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-4-(1-phenyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidine?
The InChIKey is HZWCFJHTNBMQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClN6S2/c20-13-8-6-12(7-9-13)15-10-27-17-16(15)18(22-11-21-17)28-19-23-24-25-26(19)14-4-2-1-3-5-14/h1-11H.
What are the key properties of 5-(4-chlorophenyl)-4-(1-phenyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidine?
5-(4-chlorophenyl)-4-(1-phenyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidine has a molecular weight of 422.93 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-(1-phenyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 2239582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).