3-(furan-2-ylmethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea

C24H22N4O4S — CID 1146349

IUPAC3-(furan-2-ylmethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
SMILESO=c1[nH]c2cc3c(cc2cc1CN(Cc1cccnc1)C(=S)NCc1ccco1)OCCO3
InChIInChI=1S/C24H22N4O4S/c29-23-18(9-17-10-21-22(11-20(17)27-23)32-8-7-31-21)15-28(14-16-3-1-5-25-12-16)24(33)26-13-19-4-2-6-30-19/h1-6,9-12H,7-8,13-15H2,(H,26,33)(H,27,29)
InChIKeyMNQJSYAEJRHUEN-UHFFFAOYSA-N
MW462.53 g/mol
LogP3.36
Rot. Bonds6

About 3-(furan-2-ylmethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea

3-(furan-2-ylmethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 1146349) has the molecular formula C24H22N4O4S and a molecular weight of 462.53 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
PubChem CID1146349
Molecular FormulaC24H22N4O4S
Molecular Weight462.53 g/mol
Exact Mass462.14
IUPAC Name3-(furan-2-ylmethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
SMILESO=c1[nH]c2cc3c(cc2cc1CN(Cc1cccnc1)C(=S)NCc1ccco1)OCCO3
InChIInChI=1S/C24H22N4O4S/c29-23-18(9-17-10-21-22(11-20(17)27-23)32-8-7-31-21)15-28(14-16-3-1-5-25-12-16)24(33)26-13-19-4-2-6-30-19/h1-6,9-12H,7-8,13-15H2,(H,26,33)(H,27,29)
InChIKeyMNQJSYAEJRHUEN-UHFFFAOYSA-N
XLogP3.36
TPSA92.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 3-(furan-2-ylmethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea (CID 1146349) is 3-(furan-2-ylmethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 3-(furan-2-ylmethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 3-(furan-2-ylmethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea is O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccnc1)C(=S)NCc1ccco1)OCCO3.
What is the InChIKey of 3-(furan-2-ylmethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is MNQJSYAEJRHUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S/c29-23-18(9-17-10-21-22(11-20(17)27-23)32-8-7-31-21)15-28(14-16-3-1-5-25-12-16)24(33)26-13-19-4-2-6-30-19/h1-6,9-12H,7-8,13-15H2,(H,26,33)(H,27,29).
What are the key properties of 3-(furan-2-ylmethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
3-(furan-2-ylmethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 462.53 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 1146349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).