1-cyclopentyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea

C26H29N3O3S — CID 1146407

IUPAC1-cyclopentyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea
SMILESC[C@H](NC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCC1)c1ccccc1
InChIInChI=1S/C26H29N3O3S/c1-17(18-7-3-2-4-8-18)27-26(33)29(21-9-5-6-10-21)16-20-13-19-14-23-24(32-12-11-31-23)15-22(19)28-25(20)30/h2-4,7-8,13-15,17,21H,5-6,9-12,16H2,1H3,(H,27,33)(H,28,30)/t17-/m0/s1
InChIKeyNQIHNFAFMHOSKI-KRWDZBQOSA-N
MW463.60 g/mol
LogP4.68
Rot. Bonds5

About 1-cyclopentyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea

1-cyclopentyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea (PubChem CID 1146407) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is 1-cyclopentyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea.

Molecular Properties

Compound Name1-cyclopentyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea
PubChem CID1146407
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC Name1-cyclopentyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea
SMILESC[C@H](NC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCC1)c1ccccc1
InChIInChI=1S/C26H29N3O3S/c1-17(18-7-3-2-4-8-18)27-26(33)29(21-9-5-6-10-21)16-20-13-19-14-23-24(32-12-11-31-23)15-22(19)28-25(20)30/h2-4,7-8,13-15,17,21H,5-6,9-12,16H2,1H3,(H,27,33)(H,28,30)/t17-/m0/s1
InChIKeyNQIHNFAFMHOSKI-KRWDZBQOSA-N
XLogP4.68
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-cyclopentyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea with MolForge

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Related Compounds

1-cyclohexyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea
CID 40611913
1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]thiourea
CID 1146495
1-[3-(dimethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea
CID 40602292
1-[(4-methoxyphenyl)methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea
CID 1146535
1-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea
CID 40603487
1-cyclopentyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea
CID 3171164
1-(2-hydroxyethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea
CID 3175647
1-[2-(3-methylphenyl)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(1-phenylethyl)thiourea
CID 3176295
1-(3-hydroxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea
CID 3175671
1-cyclopentyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1146412
1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea
CID 40605339
1-cyclohexyl-3-(2-methoxyethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
CID 3176157

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea?
The IUPAC name of 1-cyclopentyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea (CID 1146407) is 1-cyclopentyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea.
What is the SMILES notation for 1-cyclopentyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea?
The canonical SMILES for 1-cyclopentyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea is C[C@H](NC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCC1)c1ccccc1.
What is the InChIKey of 1-cyclopentyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea?
The InChIKey is NQIHNFAFMHOSKI-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-17(18-7-3-2-4-8-18)27-26(33)29(21-9-5-6-10-21)16-20-13-19-14-23-24(32-12-11-31-23)15-22(19)28-25(20)30/h2-4,7-8,13-15,17,21H,5-6,9-12,16H2,1H3,(H,27,33)(H,28,30)/t17-/m0/s1.
What are the key properties of 1-cyclopentyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea?
1-cyclopentyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea has a molecular weight of 463.60 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea is sourced from PubChem (CID 1146407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).