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

C23H30N4O5S — CID 3175725

IUPAC1-(2-morpholin-4-ylethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
SMILESO=c1[nH]c2cc3c(cc2cc1CN(CCN1CCOCC1)C(=S)NCC1CCCO1)OCO3
InChIInChI=1S/C23H30N4O5S/c28-22-17(10-16-11-20-21(32-15-31-20)12-19(16)25-22)14-27(4-3-26-5-8-29-9-6-26)23(33)24-13-18-2-1-7-30-18/h10-12,18H,1-9,13-15H2,(H,24,33)(H,25,28)
InChIKeyYONVDNNWVPJINQ-UHFFFAOYSA-N
MW474.58 g/mol
LogP1.44
Rot. Bonds7

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

1-(2-morpholin-4-ylethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 3175725) has the molecular formula C23H30N4O5S and a molecular weight of 474.58 g/mol. Its IUPAC name is 1-(2-morpholin-4-ylethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(2-morpholin-4-ylethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID3175725
Molecular FormulaC23H30N4O5S
Molecular Weight474.58 g/mol
Exact Mass474.19
IUPAC Name1-(2-morpholin-4-ylethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
SMILESO=c1[nH]c2cc3c(cc2cc1CN(CCN1CCOCC1)C(=S)NCC1CCCO1)OCO3
InChIInChI=1S/C23H30N4O5S/c28-22-17(10-16-11-20-21(32-15-31-20)12-19(16)25-22)14-27(4-3-26-5-8-29-9-6-26)23(33)24-13-18-2-1-7-30-18/h10-12,18H,1-9,13-15H2,(H,24,33)(H,25,28)
InChIKeyYONVDNNWVPJINQ-UHFFFAOYSA-N
XLogP1.44
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-morpholin-4-ylethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-(2-morpholin-4-ylethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea (CID 3175725) is 1-(2-morpholin-4-ylethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(2-morpholin-4-ylethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-(2-morpholin-4-ylethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea is O=c1[nH]c2cc3c(cc2cc1CN(CCN1CCOCC1)C(=S)NCC1CCCO1)OCO3.
What is the InChIKey of 1-(2-morpholin-4-ylethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is YONVDNNWVPJINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O5S/c28-22-17(10-16-11-20-21(32-15-31-20)12-19(16)25-22)14-27(4-3-26-5-8-29-9-6-26)23(33)24-13-18-2-1-7-30-18/h10-12,18H,1-9,13-15H2,(H,24,33)(H,25,28).
What are the key properties of 1-(2-morpholin-4-ylethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea?
1-(2-morpholin-4-ylethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 474.58 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-morpholin-4-ylethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 3175725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).