3-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea

C26H30N4O5S — CID 1146424

IUPAC3-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
SMILESCOc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1
InChIInChI=1S/C26H30N4O5S/c1-32-21-4-2-20(3-5-21)27-26(36)30(7-6-29-8-10-33-11-9-29)17-19-14-18-15-23-24(35-13-12-34-23)16-22(18)28-25(19)31/h2-5,14-16H,6-13,17H2,1H3,(H,27,36)(H,28,31)
InChIKeySTRFAHUAHKZUFY-UHFFFAOYSA-N
MW510.62 g/mol
LogP2.84
Rot. Bonds7

About 3-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea

3-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea (PubChem CID 1146424) has the molecular formula C26H30N4O5S and a molecular weight of 510.62 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
PubChem CID1146424
Molecular FormulaC26H30N4O5S
Molecular Weight510.62 g/mol
Exact Mass510.19
IUPAC Name3-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
SMILESCOc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1
InChIInChI=1S/C26H30N4O5S/c1-32-21-4-2-20(3-5-21)27-26(36)30(7-6-29-8-10-33-11-9-29)17-19-14-18-15-23-24(35-13-12-34-23)16-22(18)28-25(19)31/h2-5,14-16H,6-13,17H2,1H3,(H,27,36)(H,28,31)
InChIKeySTRFAHUAHKZUFY-UHFFFAOYSA-N
XLogP2.84
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 52.84
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 3-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea?
The IUPAC name of 3-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea (CID 1146424) is 3-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea?
The canonical SMILES for 3-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea is COc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea?
The InChIKey is STRFAHUAHKZUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5S/c1-32-21-4-2-20(3-5-21)27-26(36)30(7-6-29-8-10-33-11-9-29)17-19-14-18-15-23-24(35-13-12-34-23)16-22(18)28-25(19)31/h2-5,14-16H,6-13,17H2,1H3,(H,27,36)(H,28,31).
What are the key properties of 3-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea?
3-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea has a molecular weight of 510.62 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea is sourced from PubChem (CID 1146424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).