3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(thiophen-2-ylmethyl)urea

C24H21N3O5S — CID 3195014

IUPAC3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(thiophen-2-ylmethyl)urea
SMILESCOc1ccccc1NC(=O)N(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3
InChIInChI=1S/C24H21N3O5S/c1-30-20-7-3-2-6-18(20)26-24(29)27(13-17-5-4-8-33-17)12-16-9-15-10-21-22(32-14-31-21)11-19(15)25-23(16)28/h2-11H,12-14H2,1H3,(H,25,28)(H,26,29)
InChIKeyHOCHHUWWDQZSAE-UHFFFAOYSA-N
MW463.52 g/mol
LogP4.56
Rot. Bonds6

About 3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(thiophen-2-ylmethyl)urea

3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(thiophen-2-ylmethyl)urea (PubChem CID 3195014) has the molecular formula C24H21N3O5S and a molecular weight of 463.52 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(thiophen-2-ylmethyl)urea
PubChem CID3195014
Molecular FormulaC24H21N3O5S
Molecular Weight463.52 g/mol
Exact Mass463.12
IUPAC Name3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(thiophen-2-ylmethyl)urea
SMILESCOc1ccccc1NC(=O)N(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3
InChIInChI=1S/C24H21N3O5S/c1-30-20-7-3-2-6-18(20)26-24(29)27(13-17-5-4-8-33-17)12-16-9-15-10-21-22(32-14-31-21)11-19(15)25-23(16)28/h2-11H,12-14H2,1H3,(H,25,28)(H,26,29)
InChIKeyHOCHHUWWDQZSAE-UHFFFAOYSA-N
XLogP4.56
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(thiophen-2-ylmethyl)urea?
The IUPAC name of 3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(thiophen-2-ylmethyl)urea (CID 3195014) is 3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(thiophen-2-ylmethyl)urea is COc1ccccc1NC(=O)N(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3.
What is the InChIKey of 3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(thiophen-2-ylmethyl)urea?
The InChIKey is HOCHHUWWDQZSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5S/c1-30-20-7-3-2-6-18(20)26-24(29)27(13-17-5-4-8-33-17)12-16-9-15-10-21-22(32-14-31-21)11-19(15)25-23(16)28/h2-11H,12-14H2,1H3,(H,25,28)(H,26,29).
What are the key properties of 3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(thiophen-2-ylmethyl)urea?
3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(thiophen-2-ylmethyl)urea has a molecular weight of 463.52 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 3195014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).