4,7-bis(5-pyrimidin-5-ylthiophen-2-yl)-2,1,3-benzothiadiazole

C22H12N6S3 — CID 170274895

IUPAC4,7-bis(5-pyrimidin-5-ylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESc1ncc(-c2ccc(-c3ccc(-c4ccc(-c5cncnc5)s4)c4nsnc34)s2)cn1
InChIInChI=1S/C22H12N6S3/c1-2-16(20-6-4-18(30-20)14-9-25-12-26-10-14)22-21(27-31-28-22)15(1)19-5-3-17(29-19)13-7-23-11-24-8-13/h1-12H
InChIKeyYNZBEDQMTYNRBO-UHFFFAOYSA-N
MW456.58 g/mol
LogP6.06
Rot. Bonds4

About 4,7-bis(5-pyrimidin-5-ylthiophen-2-yl)-2,1,3-benzothiadiazole

4,7-bis(5-pyrimidin-5-ylthiophen-2-yl)-2,1,3-benzothiadiazole (PubChem CID 170274895) has the molecular formula C22H12N6S3 and a molecular weight of 456.58 g/mol. Its IUPAC name is 4,7-bis(5-pyrimidin-5-ylthiophen-2-yl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis(5-pyrimidin-5-ylthiophen-2-yl)-2,1,3-benzothiadiazole
PubChem CID170274895
Molecular FormulaC22H12N6S3
Molecular Weight456.58 g/mol
Exact Mass456.03
IUPAC Name4,7-bis(5-pyrimidin-5-ylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESc1ncc(-c2ccc(-c3ccc(-c4ccc(-c5cncnc5)s4)c4nsnc34)s2)cn1
InChIInChI=1S/C22H12N6S3/c1-2-16(20-6-4-18(30-20)14-9-25-12-26-10-14)22-21(27-31-28-22)15(1)19-5-3-17(29-19)13-7-23-11-24-8-13/h1-12H
InChIKeyYNZBEDQMTYNRBO-UHFFFAOYSA-N
XLogP6.06
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4,7-bis(5-pyrimidin-5-ylthiophen-2-yl)-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis(5-pyrimidin-5-ylthiophen-2-yl)-2,1,3-benzothiadiazole (CID 170274895) is 4,7-bis(5-pyrimidin-5-ylthiophen-2-yl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis(5-pyrimidin-5-ylthiophen-2-yl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis(5-pyrimidin-5-ylthiophen-2-yl)-2,1,3-benzothiadiazole is c1ncc(-c2ccc(-c3ccc(-c4ccc(-c5cncnc5)s4)c4nsnc34)s2)cn1.
What is the InChIKey of 4,7-bis(5-pyrimidin-5-ylthiophen-2-yl)-2,1,3-benzothiadiazole?
The InChIKey is YNZBEDQMTYNRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N6S3/c1-2-16(20-6-4-18(30-20)14-9-25-12-26-10-14)22-21(27-31-28-22)15(1)19-5-3-17(29-19)13-7-23-11-24-8-13/h1-12H.
What are the key properties of 4,7-bis(5-pyrimidin-5-ylthiophen-2-yl)-2,1,3-benzothiadiazole?
4,7-bis(5-pyrimidin-5-ylthiophen-2-yl)-2,1,3-benzothiadiazole has a molecular weight of 456.58 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(5-pyrimidin-5-ylthiophen-2-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 170274895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).