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

C20H21N3O5S — CID 3175675

IUPAC3-(furan-2-ylmethyl)-1-(3-hydroxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
SMILESO=c1[nH]c2cc3c(cc2cc1CN(CCCO)C(=S)NCc1ccco1)OCO3
InChIInChI=1S/C20H21N3O5S/c24-5-2-4-23(20(29)21-10-15-3-1-6-26-15)11-14-7-13-8-17-18(28-12-27-17)9-16(13)22-19(14)25/h1,3,6-9,24H,2,4-5,10-12H2,(H,21,29)(H,22,25)
InChIKeyIIHCIJLSQNYLDB-UHFFFAOYSA-N
MW415.47 g/mol
LogP2.11
Rot. Bonds7

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

3-(furan-2-ylmethyl)-1-(3-hydroxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea (PubChem CID 3175675) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-1-(3-hydroxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-1-(3-hydroxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
PubChem CID3175675
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name3-(furan-2-ylmethyl)-1-(3-hydroxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
SMILESO=c1[nH]c2cc3c(cc2cc1CN(CCCO)C(=S)NCc1ccco1)OCO3
InChIInChI=1S/C20H21N3O5S/c24-5-2-4-23(20(29)21-10-15-3-1-6-26-15)11-14-7-13-8-17-18(28-12-27-17)9-16(13)22-19(14)25/h1,3,6-9,24H,2,4-5,10-12H2,(H,21,29)(H,22,25)
InChIKeyIIHCIJLSQNYLDB-UHFFFAOYSA-N
XLogP2.11
TPSA99.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.11
H-Bond Donors ≤ 53
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-(3-hydroxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
The IUPAC name of 3-(furan-2-ylmethyl)-1-(3-hydroxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea (CID 3175675) is 3-(furan-2-ylmethyl)-1-(3-hydroxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea.
What is the SMILES notation for 3-(furan-2-ylmethyl)-1-(3-hydroxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
The canonical SMILES for 3-(furan-2-ylmethyl)-1-(3-hydroxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea is O=c1[nH]c2cc3c(cc2cc1CN(CCCO)C(=S)NCc1ccco1)OCO3.
What is the InChIKey of 3-(furan-2-ylmethyl)-1-(3-hydroxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
The InChIKey is IIHCIJLSQNYLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c24-5-2-4-23(20(29)21-10-15-3-1-6-26-15)11-14-7-13-8-17-18(28-12-27-17)9-16(13)22-19(14)25/h1,3,6-9,24H,2,4-5,10-12H2,(H,21,29)(H,22,25).
What are the key properties of 3-(furan-2-ylmethyl)-1-(3-hydroxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
3-(furan-2-ylmethyl)-1-(3-hydroxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea has a molecular weight of 415.47 g/mol, XLogP of 2.11, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethyl)-1-(3-hydroxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea is sourced from PubChem (CID 3175675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).