1,1-dimethyl-3-[4-(4-phenylanilino)thieno[2,3-c]pyridin-2-yl]urea

C22H20N4OS — CID 58622669

IUPAC1,1-dimethyl-3-[4-(4-phenylanilino)thieno[2,3-c]pyridin-2-yl]urea
SMILESCN(C)C(=O)Nc1cc2c(Nc3ccc(-c4ccccc4)cc3)cncc2s1
InChIInChI=1S/C22H20N4OS/c1-26(2)22(27)25-21-12-18-19(13-23-14-20(18)28-21)24-17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-14,24H,1-2H3,(H,25,27)
InChIKeyZOAOYANNCXLEET-UHFFFAOYSA-N
MW388.50 g/mol
LogP5.80
Rot. Bonds4

About 1,1-dimethyl-3-[4-(4-phenylanilino)thieno[2,3-c]pyridin-2-yl]urea

1,1-dimethyl-3-[4-(4-phenylanilino)thieno[2,3-c]pyridin-2-yl]urea (PubChem CID 58622669) has the molecular formula C22H20N4OS and a molecular weight of 388.50 g/mol. Its IUPAC name is 1,1-dimethyl-3-[4-(4-phenylanilino)thieno[2,3-c]pyridin-2-yl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[4-(4-phenylanilino)thieno[2,3-c]pyridin-2-yl]urea
PubChem CID58622669
Molecular FormulaC22H20N4OS
Molecular Weight388.50 g/mol
Exact Mass388.14
IUPAC Name1,1-dimethyl-3-[4-(4-phenylanilino)thieno[2,3-c]pyridin-2-yl]urea
SMILESCN(C)C(=O)Nc1cc2c(Nc3ccc(-c4ccccc4)cc3)cncc2s1
InChIInChI=1S/C22H20N4OS/c1-26(2)22(27)25-21-12-18-19(13-23-14-20(18)28-21)24-17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-14,24H,1-2H3,(H,25,27)
InChIKeyZOAOYANNCXLEET-UHFFFAOYSA-N
XLogP5.80
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.50
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[4-(4-phenylanilino)thieno[2,3-c]pyridin-2-yl]urea?
The IUPAC name of 1,1-dimethyl-3-[4-(4-phenylanilino)thieno[2,3-c]pyridin-2-yl]urea (CID 58622669) is 1,1-dimethyl-3-[4-(4-phenylanilino)thieno[2,3-c]pyridin-2-yl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[4-(4-phenylanilino)thieno[2,3-c]pyridin-2-yl]urea?
The canonical SMILES for 1,1-dimethyl-3-[4-(4-phenylanilino)thieno[2,3-c]pyridin-2-yl]urea is CN(C)C(=O)Nc1cc2c(Nc3ccc(-c4ccccc4)cc3)cncc2s1.
What is the InChIKey of 1,1-dimethyl-3-[4-(4-phenylanilino)thieno[2,3-c]pyridin-2-yl]urea?
The InChIKey is ZOAOYANNCXLEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4OS/c1-26(2)22(27)25-21-12-18-19(13-23-14-20(18)28-21)24-17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-14,24H,1-2H3,(H,25,27).
What are the key properties of 1,1-dimethyl-3-[4-(4-phenylanilino)thieno[2,3-c]pyridin-2-yl]urea?
1,1-dimethyl-3-[4-(4-phenylanilino)thieno[2,3-c]pyridin-2-yl]urea has a molecular weight of 388.50 g/mol, XLogP of 5.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[4-(4-phenylanilino)thieno[2,3-c]pyridin-2-yl]urea is sourced from PubChem (CID 58622669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).