6-[2-(1,3-benzothiazol-2-yl)propyl]-2-propan-2-ylthieno[3,2-b]pyridine

C20H20N2S2 — CID 130250700

IUPAC6-[2-(1,3-benzothiazol-2-yl)propyl]-2-propan-2-ylthieno[3,2-b]pyridine
SMILESCC(C)c1cc2ncc(CC(C)c3nc4ccccc4s3)cc2s1
InChIInChI=1S/C20H20N2S2/c1-12(2)18-10-16-19(23-18)9-14(11-21-16)8-13(3)20-22-15-6-4-5-7-17(15)24-20/h4-7,9-13H,8H2,1-3H3
InChIKeyPKXVQEGUJMBMHR-UHFFFAOYSA-N
MW352.53 g/mol
LogP6.38
Rot. Bonds4

About 6-[2-(1,3-benzothiazol-2-yl)propyl]-2-propan-2-ylthieno[3,2-b]pyridine

6-[2-(1,3-benzothiazol-2-yl)propyl]-2-propan-2-ylthieno[3,2-b]pyridine (PubChem CID 130250700) has the molecular formula C20H20N2S2 and a molecular weight of 352.53 g/mol. Its IUPAC name is 6-[2-(1,3-benzothiazol-2-yl)propyl]-2-propan-2-ylthieno[3,2-b]pyridine.

Molecular Properties

Compound Name6-[2-(1,3-benzothiazol-2-yl)propyl]-2-propan-2-ylthieno[3,2-b]pyridine
PubChem CID130250700
Molecular FormulaC20H20N2S2
Molecular Weight352.53 g/mol
Exact Mass352.11
IUPAC Name6-[2-(1,3-benzothiazol-2-yl)propyl]-2-propan-2-ylthieno[3,2-b]pyridine
SMILESCC(C)c1cc2ncc(CC(C)c3nc4ccccc4s3)cc2s1
InChIInChI=1S/C20H20N2S2/c1-12(2)18-10-16-19(23-18)9-14(11-21-16)8-13(3)20-22-15-6-4-5-7-17(15)24-20/h4-7,9-13H,8H2,1-3H3
InChIKeyPKXVQEGUJMBMHR-UHFFFAOYSA-N
XLogP6.38
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.53
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[2-(1,3-benzothiazol-2-yl)propyldisulfanyl]propan-2-yl]-1,3-benzothiazole
CID 139653481
fluoromethane;bis(2-propan-2-yl-1,3-benzothiazole)
CID 167583467
1-(1,3-benzothiazol-2-yl)-3-phenylbutan-1-amine
CID 61100465
3-(2-methylpropyl)quinoline
CID 12072851
(2R,3R)-3-(1,3-benzothiazol-2-yl)butan-2-ol
CID 95030552
5-(2-methylpropyl)-2-propan-2-yl-1,3-benzothiazole
CID 134533017
1-(1,3-benzothiazol-2-yl)-N-[(5-methylpyrazin-2-yl)methyl]ethanamine
CID 62846238
3-(1,3-benzothiazol-2-yl)-5-propan-2-ylthiophen-2-amine
CID 54886401
N-[2-(1,3-benzothiazol-2-yl)propyl]-2-methylsulfonylpropanamide
CID 86858216
N-[2-(1,3-benzothiazol-2-yl)propyl]-6-ethyl-2-methylpyrimidin-4-amine
CID 133472762
1-(1,3-benzothiazol-2-yl)-N-ethyl-2-pyridin-3-ylethanamine
CID 43314737
dipropan-2-yl 2-(1,3-benzothiazol-2-yl)propanedioate
CID 44721597

Frequently Asked Questions

What is the IUPAC name of 6-[2-(1,3-benzothiazol-2-yl)propyl]-2-propan-2-ylthieno[3,2-b]pyridine?
The IUPAC name of 6-[2-(1,3-benzothiazol-2-yl)propyl]-2-propan-2-ylthieno[3,2-b]pyridine (CID 130250700) is 6-[2-(1,3-benzothiazol-2-yl)propyl]-2-propan-2-ylthieno[3,2-b]pyridine.
What is the SMILES notation for 6-[2-(1,3-benzothiazol-2-yl)propyl]-2-propan-2-ylthieno[3,2-b]pyridine?
The canonical SMILES for 6-[2-(1,3-benzothiazol-2-yl)propyl]-2-propan-2-ylthieno[3,2-b]pyridine is CC(C)c1cc2ncc(CC(C)c3nc4ccccc4s3)cc2s1.
What is the InChIKey of 6-[2-(1,3-benzothiazol-2-yl)propyl]-2-propan-2-ylthieno[3,2-b]pyridine?
The InChIKey is PKXVQEGUJMBMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2S2/c1-12(2)18-10-16-19(23-18)9-14(11-21-16)8-13(3)20-22-15-6-4-5-7-17(15)24-20/h4-7,9-13H,8H2,1-3H3.
What are the key properties of 6-[2-(1,3-benzothiazol-2-yl)propyl]-2-propan-2-ylthieno[3,2-b]pyridine?
6-[2-(1,3-benzothiazol-2-yl)propyl]-2-propan-2-ylthieno[3,2-b]pyridine has a molecular weight of 352.53 g/mol, XLogP of 6.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1,3-benzothiazol-2-yl)propyl]-2-propan-2-ylthieno[3,2-b]pyridine is sourced from PubChem (CID 130250700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).