1-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea

C25H23N3O4S — CID 3175598

IUPAC1-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea
SMILESCC(NC(=S)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3)c1ccccc1
InChIInChI=1S/C25H23N3O4S/c1-16(17-6-3-2-4-7-17)26-25(33)28(14-20-8-5-9-30-20)13-19-10-18-11-22-23(32-15-31-22)12-21(18)27-24(19)29/h2-12,16H,13-15H2,1H3,(H,26,33)(H,27,29)
InChIKeyHSUFZQCCBIXTGE-UHFFFAOYSA-N
MW461.54 g/mol
LogP4.49
Rot. Bonds6

About 1-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea

1-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea (PubChem CID 3175598) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea
PubChem CID3175598
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Name1-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea
SMILESCC(NC(=S)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3)c1ccccc1
InChIInChI=1S/C25H23N3O4S/c1-16(17-6-3-2-4-7-17)26-25(33)28(14-20-8-5-9-30-20)13-19-10-18-11-22-23(32-15-31-22)12-21(18)27-24(19)29/h2-12,16H,13-15H2,1H3,(H,26,33)(H,27,29)
InChIKeyHSUFZQCCBIXTGE-UHFFFAOYSA-N
XLogP4.49
TPSA79.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea (CID 3175598) is 1-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea is CC(NC(=S)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3)c1ccccc1.
What is the InChIKey of 1-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea?
The InChIKey is HSUFZQCCBIXTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-16(17-6-3-2-4-7-17)26-25(33)28(14-20-8-5-9-30-20)13-19-10-18-11-22-23(32-15-31-22)12-21(18)27-24(19)29/h2-12,16H,13-15H2,1H3,(H,26,33)(H,27,29).
What are the key properties of 1-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea?
1-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea has a molecular weight of 461.54 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea is sourced from PubChem (CID 3175598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).