1-[3-(2-chlorophenyl)-5,6-dimethyl-1-benzothiophen-2-yl]-3-(2,4-difluorophenyl)urea

C23H17ClF2N2OS — CID 18688840

IUPAC1-[3-(2-chlorophenyl)-5,6-dimethyl-1-benzothiophen-2-yl]-3-(2,4-difluorophenyl)urea
SMILESCc1cc2sc(NC(=O)Nc3ccc(F)cc3F)c(-c3ccccc3Cl)c2cc1C
InChIInChI=1S/C23H17ClF2N2OS/c1-12-9-16-20(10-13(12)2)30-22(21(16)15-5-3-4-6-17(15)24)28-23(29)27-19-8-7-14(25)11-18(19)26/h3-11H,1-2H3,(H2,27,28,29)
InChIKeyORBGBXFZDZRUHH-UHFFFAOYSA-N
MW442.92 g/mol
LogP7.76
Rot. Bonds3

About 1-[3-(2-chlorophenyl)-5,6-dimethyl-1-benzothiophen-2-yl]-3-(2,4-difluorophenyl)urea

1-[3-(2-chlorophenyl)-5,6-dimethyl-1-benzothiophen-2-yl]-3-(2,4-difluorophenyl)urea (PubChem CID 18688840) has the molecular formula C23H17ClF2N2OS and a molecular weight of 442.92 g/mol. Its IUPAC name is 1-[3-(2-chlorophenyl)-5,6-dimethyl-1-benzothiophen-2-yl]-3-(2,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[3-(2-chlorophenyl)-5,6-dimethyl-1-benzothiophen-2-yl]-3-(2,4-difluorophenyl)urea
PubChem CID18688840
Molecular FormulaC23H17ClF2N2OS
Molecular Weight442.92 g/mol
Exact Mass442.07
IUPAC Name1-[3-(2-chlorophenyl)-5,6-dimethyl-1-benzothiophen-2-yl]-3-(2,4-difluorophenyl)urea
SMILESCc1cc2sc(NC(=O)Nc3ccc(F)cc3F)c(-c3ccccc3Cl)c2cc1C
InChIInChI=1S/C23H17ClF2N2OS/c1-12-9-16-20(10-13(12)2)30-22(21(16)15-5-3-4-6-17(15)24)28-23(29)27-19-8-7-14(25)11-18(19)26/h3-11H,1-2H3,(H2,27,28,29)
InChIKeyORBGBXFZDZRUHH-UHFFFAOYSA-N
XLogP7.76
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.92
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(2-chlorophenyl)-5-fluoro-1-benzofuran-2-yl]-3-(2,4-difluorophenyl)urea
CID 15285310
1-[4-(2-chlorophenyl)-2-methylthieno[2,3-b]pyridin-5-yl]-3-(2,4-difluorophenyl)urea
CID 19787165
1-[8-chloro-4-(2-chlorophenyl)quinolin-3-yl]-3-(2,4-difluorophenyl)urea
CID 67786930
1-[3-(2-chlorophenyl)-5-methyl-1-benzothiophen-2-yl]-3-(2,6-diethylphenyl)urea
CID 18688881
1-(2,4-difluorophenyl)-3-(4-fluoro-2-methylphenyl)urea
CID 17263659
1-(2,4-difluorophenyl)-3-[1,6,7-trimethyl-4-(2-methylphenyl)-2-oxoquinolin-3-yl]urea
CID 10366339
1-(2,4-difluorophenyl)-3-(5-fluoro-2-methylphenyl)urea
CID 46859678
1-(2,5-dichlorothiophen-3-yl)-3-(2,4-difluorophenyl)urea
CID 2805628
1-(2-chloro-4-hydroxyphenyl)-3-(2,4-difluorophenyl)urea
CID 64789111
2-[(2,4-difluorophenyl)carbamoylamino]-6-ethoxy-1-benzothiophene-3-carboxamide
CID 69447147
1-(2-bromophenyl)-3-(2,4-difluorophenyl)urea
CID 27138045
1-(3-chlorophenyl)-3-(2,4-difluorophenyl)urea
CID 898171

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chlorophenyl)-5,6-dimethyl-1-benzothiophen-2-yl]-3-(2,4-difluorophenyl)urea?
The IUPAC name of 1-[3-(2-chlorophenyl)-5,6-dimethyl-1-benzothiophen-2-yl]-3-(2,4-difluorophenyl)urea (CID 18688840) is 1-[3-(2-chlorophenyl)-5,6-dimethyl-1-benzothiophen-2-yl]-3-(2,4-difluorophenyl)urea.
What is the SMILES notation for 1-[3-(2-chlorophenyl)-5,6-dimethyl-1-benzothiophen-2-yl]-3-(2,4-difluorophenyl)urea?
The canonical SMILES for 1-[3-(2-chlorophenyl)-5,6-dimethyl-1-benzothiophen-2-yl]-3-(2,4-difluorophenyl)urea is Cc1cc2sc(NC(=O)Nc3ccc(F)cc3F)c(-c3ccccc3Cl)c2cc1C.
What is the InChIKey of 1-[3-(2-chlorophenyl)-5,6-dimethyl-1-benzothiophen-2-yl]-3-(2,4-difluorophenyl)urea?
The InChIKey is ORBGBXFZDZRUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF2N2OS/c1-12-9-16-20(10-13(12)2)30-22(21(16)15-5-3-4-6-17(15)24)28-23(29)27-19-8-7-14(25)11-18(19)26/h3-11H,1-2H3,(H2,27,28,29).
What are the key properties of 1-[3-(2-chlorophenyl)-5,6-dimethyl-1-benzothiophen-2-yl]-3-(2,4-difluorophenyl)urea?
1-[3-(2-chlorophenyl)-5,6-dimethyl-1-benzothiophen-2-yl]-3-(2,4-difluorophenyl)urea has a molecular weight of 442.92 g/mol, XLogP of 7.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chlorophenyl)-5,6-dimethyl-1-benzothiophen-2-yl]-3-(2,4-difluorophenyl)urea is sourced from PubChem (CID 18688840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).