1-[4-[4-amino-7-(1,3-benzodioxol-5-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-chlorophenyl)urea

C27H19ClN4O3S — CID 18450970

IUPAC1-[4-[4-amino-7-(1,3-benzodioxol-5-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-chlorophenyl)urea
SMILESNc1ncc(-c2ccc3c(c2)OCO3)c2scc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c12
InChIInChI=1S/C27H19ClN4O3S/c28-17-2-1-3-19(11-17)32-27(33)31-18-7-4-15(5-8-18)21-13-36-25-20(12-30-26(29)24(21)25)16-6-9-22-23(10-16)35-14-34-22/h1-13H,14H2,(H2,29,30)(H2,31,32,33)
InChIKeyBOKUFPZYSSONPA-UHFFFAOYSA-N
MW514.99 g/mol
LogP7.24
Rot. Bonds4

About 1-[4-[4-amino-7-(1,3-benzodioxol-5-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-chlorophenyl)urea

1-[4-[4-amino-7-(1,3-benzodioxol-5-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-chlorophenyl)urea (PubChem CID 18450970) has the molecular formula C27H19ClN4O3S and a molecular weight of 514.99 g/mol. Its IUPAC name is 1-[4-[4-amino-7-(1,3-benzodioxol-5-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-chlorophenyl)urea.

Molecular Properties

Compound Name1-[4-[4-amino-7-(1,3-benzodioxol-5-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-chlorophenyl)urea
PubChem CID18450970
Molecular FormulaC27H19ClN4O3S
Molecular Weight514.99 g/mol
Exact Mass514.09
IUPAC Name1-[4-[4-amino-7-(1,3-benzodioxol-5-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-chlorophenyl)urea
SMILESNc1ncc(-c2ccc3c(c2)OCO3)c2scc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c12
InChIInChI=1S/C27H19ClN4O3S/c28-17-2-1-3-19(11-17)32-27(33)31-18-7-4-15(5-8-18)21-13-36-25-20(12-30-26(29)24(21)25)16-6-9-22-23(10-16)35-14-34-22/h1-13H,14H2,(H2,29,30)(H2,31,32,33)
InChIKeyBOKUFPZYSSONPA-UHFFFAOYSA-N
XLogP7.24
TPSA98.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.99
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-aminophenyl)-7-(1,3-benzodioxol-5-yl)thieno[3,2-c]pyridin-4-amine
CID 18450714
1-[4-[4-amino-7-(3-aminophenyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
CID 18451144
1-[4-[4-amino-7-(3-methylsulfonylphenyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
CID 18451206
1-[3-(4-amino-7-pyridin-3-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 59823462
1-[4-[4-amino-7-(1-ethylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea
CID 168972856
1-[4-[4-amino-7-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(4-methoxyphenyl)urea
CID 70685599
1-[4-[4-amino-7-(furan-3-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(2-fluorophenyl)urea
CID 18451197
5-(1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)-1,2-oxazole-3-carboxamide
CID 15988828
1-[4-(3-amino-1,2-benzothiazol-4-yl)phenyl]-3-(3-chlorophenyl)urea
CID 66681363
1-[4-[4-amino-7-[1-(2-hydroxyethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 54759635
methyl 4-amino-3-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylate
CID 150476831
1-[4-[4-amino-7-[1-(2-hydroxyethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea;propanedioic acid
CID 54759634

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-7-(1,3-benzodioxol-5-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-chlorophenyl)urea?
The IUPAC name of 1-[4-[4-amino-7-(1,3-benzodioxol-5-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-chlorophenyl)urea (CID 18450970) is 1-[4-[4-amino-7-(1,3-benzodioxol-5-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-chlorophenyl)urea.
What is the SMILES notation for 1-[4-[4-amino-7-(1,3-benzodioxol-5-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-chlorophenyl)urea?
The canonical SMILES for 1-[4-[4-amino-7-(1,3-benzodioxol-5-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-chlorophenyl)urea is Nc1ncc(-c2ccc3c(c2)OCO3)c2scc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c12.
What is the InChIKey of 1-[4-[4-amino-7-(1,3-benzodioxol-5-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-chlorophenyl)urea?
The InChIKey is BOKUFPZYSSONPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClN4O3S/c28-17-2-1-3-19(11-17)32-27(33)31-18-7-4-15(5-8-18)21-13-36-25-20(12-30-26(29)24(21)25)16-6-9-22-23(10-16)35-14-34-22/h1-13H,14H2,(H2,29,30)(H2,31,32,33).
What are the key properties of 1-[4-[4-amino-7-(1,3-benzodioxol-5-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-chlorophenyl)urea?
1-[4-[4-amino-7-(1,3-benzodioxol-5-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-chlorophenyl)urea has a molecular weight of 514.99 g/mol, XLogP of 7.24, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-7-(1,3-benzodioxol-5-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-chlorophenyl)urea is sourced from PubChem (CID 18450970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).