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

C23H28N4O4S — CID 3175926

IUPAC1-[2-(diethylamino)ethyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
SMILESCCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCc1ccco1
InChIInChI=1S/C23H28N4O4S/c1-3-26(4-2)7-8-27(23(32)24-13-18-6-5-9-29-18)14-17-10-16-11-20-21(31-15-30-20)12-19(16)25-22(17)28/h5-6,9-12H,3-4,7-8,13-15H2,1-2H3,(H,24,32)(H,25,28)
InChIKeyTUPSEXYPENXWQK-UHFFFAOYSA-N
MW456.57 g/mol
LogP3.07
Rot. Bonds9

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

1-[2-(diethylamino)ethyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea (PubChem CID 3175926) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
PubChem CID3175926
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC Name1-[2-(diethylamino)ethyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
SMILESCCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCc1ccco1
InChIInChI=1S/C23H28N4O4S/c1-3-26(4-2)7-8-27(23(32)24-13-18-6-5-9-29-18)14-17-10-16-11-20-21(31-15-30-20)12-19(16)25-22(17)28/h5-6,9-12H,3-4,7-8,13-15H2,1-2H3,(H,24,32)(H,25,28)
InChIKeyTUPSEXYPENXWQK-UHFFFAOYSA-N
XLogP3.07
TPSA82.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 53.07
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 1-[2-(diethylamino)ethyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
The IUPAC name of 1-[2-(diethylamino)ethyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea (CID 3175926) is 1-[2-(diethylamino)ethyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea is CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCc1ccco1.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
The InChIKey is TUPSEXYPENXWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-3-26(4-2)7-8-27(23(32)24-13-18-6-5-9-29-18)14-17-10-16-11-20-21(31-15-30-20)12-19(16)25-22(17)28/h5-6,9-12H,3-4,7-8,13-15H2,1-2H3,(H,24,32)(H,25,28).
What are the key properties of 1-[2-(diethylamino)ethyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
1-[2-(diethylamino)ethyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea has a molecular weight of 456.57 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea is sourced from PubChem (CID 3175926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).