1-(7-chlorothieno[2,3-f][1,3]benzodioxol-6-yl)-3-(4-methylphenyl)urea

C17H13ClN2O3S — CID 10713582

IUPAC1-(7-chlorothieno[2,3-f][1,3]benzodioxol-6-yl)-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2sc3cc4c(cc3c2Cl)OCO4)cc1
InChIInChI=1S/C17H13ClN2O3S/c1-9-2-4-10(5-3-9)19-17(21)20-16-15(18)11-6-12-13(23-8-22-12)7-14(11)24-16/h2-7H,8H2,1H3,(H2,19,20,21)
InChIKeyJPGDVPLRDNPMQG-UHFFFAOYSA-N
MW360.82 g/mol
LogP5.24
Rot. Bonds2

About 1-(7-chlorothieno[2,3-f][1,3]benzodioxol-6-yl)-3-(4-methylphenyl)urea

1-(7-chlorothieno[2,3-f][1,3]benzodioxol-6-yl)-3-(4-methylphenyl)urea (PubChem CID 10713582) has the molecular formula C17H13ClN2O3S and a molecular weight of 360.82 g/mol. Its IUPAC name is 1-(7-chlorothieno[2,3-f][1,3]benzodioxol-6-yl)-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-(7-chlorothieno[2,3-f][1,3]benzodioxol-6-yl)-3-(4-methylphenyl)urea
PubChem CID10713582
Molecular FormulaC17H13ClN2O3S
Molecular Weight360.82 g/mol
Exact Mass360.03
IUPAC Name1-(7-chlorothieno[2,3-f][1,3]benzodioxol-6-yl)-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2sc3cc4c(cc3c2Cl)OCO4)cc1
InChIInChI=1S/C17H13ClN2O3S/c1-9-2-4-10(5-3-9)19-17(21)20-16-15(18)11-6-12-13(23-8-22-12)7-14(11)24-16/h2-7H,8H2,1H3,(H2,19,20,21)
InChIKeyJPGDVPLRDNPMQG-UHFFFAOYSA-N
XLogP5.24
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.82
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-chloro-N-(phenylcarbamothioyl)thieno[2,3-f][1,3]benzodioxole-6-carboxamide
CID 10524476
6-hydroxy-2-[(4-methylphenyl)carbamoylamino]-1-benzothiophene-3-carboxamide
CID 11210016
1-(3,5-dimethylphenyl)-3-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)urea
CID 121080957
1-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)urea
CID 14545057
1-(4-amino-3-chlorophenyl)-3-(4-methylphenyl)urea
CID 82862192
1-(1,3-benzodioxol-5-yl)-3-(4,6-dimethyl-1,3-benzothiazol-2-yl)urea
CID 121082205
2-[(4-bromophenyl)carbamoylamino]-6-methyl-1-benzothiophene-3-carboxamide
CID 11281142
1-(1,3-benzodioxol-5-yl)-3-(4-methylsulfanylphenyl)urea
CID 46860083
1-(1,3-benzodioxol-5-yl)-3-(4-ethylphenyl)urea
CID 6466543
2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 2594208
1-(2-chloro-4-methylphenyl)-3-(4-methylphenyl)urea
CID 46860275
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenyl)urea
CID 17182096

Frequently Asked Questions

What is the IUPAC name of 1-(7-chlorothieno[2,3-f][1,3]benzodioxol-6-yl)-3-(4-methylphenyl)urea?
The IUPAC name of 1-(7-chlorothieno[2,3-f][1,3]benzodioxol-6-yl)-3-(4-methylphenyl)urea (CID 10713582) is 1-(7-chlorothieno[2,3-f][1,3]benzodioxol-6-yl)-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-(7-chlorothieno[2,3-f][1,3]benzodioxol-6-yl)-3-(4-methylphenyl)urea?
The canonical SMILES for 1-(7-chlorothieno[2,3-f][1,3]benzodioxol-6-yl)-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2sc3cc4c(cc3c2Cl)OCO4)cc1.
What is the InChIKey of 1-(7-chlorothieno[2,3-f][1,3]benzodioxol-6-yl)-3-(4-methylphenyl)urea?
The InChIKey is JPGDVPLRDNPMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O3S/c1-9-2-4-10(5-3-9)19-17(21)20-16-15(18)11-6-12-13(23-8-22-12)7-14(11)24-16/h2-7H,8H2,1H3,(H2,19,20,21).
What are the key properties of 1-(7-chlorothieno[2,3-f][1,3]benzodioxol-6-yl)-3-(4-methylphenyl)urea?
1-(7-chlorothieno[2,3-f][1,3]benzodioxol-6-yl)-3-(4-methylphenyl)urea has a molecular weight of 360.82 g/mol, XLogP of 5.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chlorothieno[2,3-f][1,3]benzodioxol-6-yl)-3-(4-methylphenyl)urea is sourced from PubChem (CID 10713582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).