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

C23H20N4O4S — CID 3175626

IUPAC3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
SMILESO=c1[nH]c2cc3c(cc2cc1CN(Cc1cccnc1)C(=S)NCc1ccco1)OCO3
InChIInChI=1S/C23H20N4O4S/c28-22-17(7-16-8-20-21(31-14-30-20)9-19(16)26-22)13-27(12-15-3-1-5-24-10-15)23(32)25-11-18-4-2-6-29-18/h1-10H,11-14H2,(H,25,32)(H,26,28)
InChIKeyUPAZRTRYXPUVIY-UHFFFAOYSA-N
MW448.50 g/mol
LogP3.32
Rot. Bonds6

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

3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 3175626) has the molecular formula C23H20N4O4S and a molecular weight of 448.50 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
PubChem CID3175626
Molecular FormulaC23H20N4O4S
Molecular Weight448.50 g/mol
Exact Mass448.12
IUPAC Name3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
SMILESO=c1[nH]c2cc3c(cc2cc1CN(Cc1cccnc1)C(=S)NCc1ccco1)OCO3
InChIInChI=1S/C23H20N4O4S/c28-22-17(7-16-8-20-21(31-14-30-20)9-19(16)26-22)13-27(12-15-3-1-5-24-10-15)23(32)25-11-18-4-2-6-29-18/h1-10H,11-14H2,(H,25,32)(H,26,28)
InChIKeyUPAZRTRYXPUVIY-UHFFFAOYSA-N
XLogP3.32
TPSA92.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-furanylmethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(3-pyridinylmethyl)thiourea
CID 1146349
N-[2-[1,3-benzodioxol-5-yl-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]amino]-2-oxoethyl]-2-furancarboxamide
CID 647394
1-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea
CID 3175598
1-[2-(dimethylamino)ethyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175952
1-[3-(dimethylamino)propyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3176043
N-[2-[1,3-benzodioxol-5-yl-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]amino]-2-oxoethyl]-2-furancarboxamide
CID 654694
8-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1464423
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
1-[3-(diethylamino)propyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3176069
3-(furan-2-ylmethyl)-1-(3-hydroxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175675
7-(3,4-dimethoxyanilino)-6-(furan-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 20866660
1-[(3,4-Dimethoxyphenyl)methyl]-3-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 1176454

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea (CID 3175626) is 3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea is O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccnc1)C(=S)NCc1ccco1)OCO3.
What is the InChIKey of 3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is UPAZRTRYXPUVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4S/c28-22-17(7-16-8-20-21(31-14-30-20)9-19(16)26-22)13-27(12-15-3-1-5-24-10-15)23(32)25-11-18-4-2-6-29-18/h1-10H,11-14H2,(H,25,32)(H,26,28).
What are the key properties of 3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 448.50 g/mol, XLogP of 3.32, 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-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 3175626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).