1-(3-methylphenyl)-3-(3-thieno[3,2-b]pyridin-7-ylsulfanylphenyl)urea

C21H17N3OS2 — CID 122188026

IUPAC1-(3-methylphenyl)-3-(3-thieno[3,2-b]pyridin-7-ylsulfanylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2cccc(Sc3ccnc4ccsc34)c2)c1
InChIInChI=1S/C21H17N3OS2/c1-14-4-2-5-15(12-14)23-21(25)24-16-6-3-7-17(13-16)27-19-8-10-22-18-9-11-26-20(18)19/h2-13H,1H3,(H2,23,24,25)
InChIKeyYJOJUMZZICUZST-UHFFFAOYSA-N
MW391.52 g/mol
LogP6.40
Rot. Bonds4

About 1-(3-methylphenyl)-3-(3-thieno[3,2-b]pyridin-7-ylsulfanylphenyl)urea

1-(3-methylphenyl)-3-(3-thieno[3,2-b]pyridin-7-ylsulfanylphenyl)urea (PubChem CID 122188026) has the molecular formula C21H17N3OS2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-(3-thieno[3,2-b]pyridin-7-ylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-(3-thieno[3,2-b]pyridin-7-ylsulfanylphenyl)urea
PubChem CID122188026
Molecular FormulaC21H17N3OS2
Molecular Weight391.52 g/mol
Exact Mass391.08
IUPAC Name1-(3-methylphenyl)-3-(3-thieno[3,2-b]pyridin-7-ylsulfanylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2cccc(Sc3ccnc4ccsc34)c2)c1
InChIInChI=1S/C21H17N3OS2/c1-14-4-2-5-15(12-14)23-21(25)24-16-6-3-7-17(13-16)27-19-8-10-22-18-9-11-26-20(18)19/h2-13H,1H3,(H2,23,24,25)
InChIKeyYJOJUMZZICUZST-UHFFFAOYSA-N
XLogP6.40
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.52
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-(3-thieno[3,2-b]pyridin-7-ylsulfanylphenyl)urea?
The IUPAC name of 1-(3-methylphenyl)-3-(3-thieno[3,2-b]pyridin-7-ylsulfanylphenyl)urea (CID 122188026) is 1-(3-methylphenyl)-3-(3-thieno[3,2-b]pyridin-7-ylsulfanylphenyl)urea.
What is the SMILES notation for 1-(3-methylphenyl)-3-(3-thieno[3,2-b]pyridin-7-ylsulfanylphenyl)urea?
The canonical SMILES for 1-(3-methylphenyl)-3-(3-thieno[3,2-b]pyridin-7-ylsulfanylphenyl)urea is Cc1cccc(NC(=O)Nc2cccc(Sc3ccnc4ccsc34)c2)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-(3-thieno[3,2-b]pyridin-7-ylsulfanylphenyl)urea?
The InChIKey is YJOJUMZZICUZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3OS2/c1-14-4-2-5-15(12-14)23-21(25)24-16-6-3-7-17(13-16)27-19-8-10-22-18-9-11-26-20(18)19/h2-13H,1H3,(H2,23,24,25).
What are the key properties of 1-(3-methylphenyl)-3-(3-thieno[3,2-b]pyridin-7-ylsulfanylphenyl)urea?
1-(3-methylphenyl)-3-(3-thieno[3,2-b]pyridin-7-ylsulfanylphenyl)urea has a molecular weight of 391.52 g/mol, XLogP of 6.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-(3-thieno[3,2-b]pyridin-7-ylsulfanylphenyl)urea is sourced from PubChem (CID 122188026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).