1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea

C22H24ClN3O3S — CID 1174899

IUPAC1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCc1cc2cc(CN(Cc3ccco3)C(=S)NC[C@@H]3CCCO3)c(=O)[nH]c2cc1Cl
InChIInChI=1S/C22H24ClN3O3S/c1-14-8-15-9-16(21(27)25-20(15)10-19(14)23)12-26(13-18-5-3-7-29-18)22(30)24-11-17-4-2-6-28-17/h3,5,7-10,17H,2,4,6,11-13H2,1H3,(H,24,30)(H,25,27)/t17-/m0/s1
InChIKeyQTBKBSYAMQTUFC-KRWDZBQOSA-N
MW445.97 g/mol
LogP4.14
Rot. Bonds6

About 1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea

1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 1174899) has the molecular formula C22H24ClN3O3S and a molecular weight of 445.97 g/mol. Its IUPAC name is 1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID1174899
Molecular FormulaC22H24ClN3O3S
Molecular Weight445.97 g/mol
Exact Mass445.12
IUPAC Name1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCc1cc2cc(CN(Cc3ccco3)C(=S)NC[C@@H]3CCCO3)c(=O)[nH]c2cc1Cl
InChIInChI=1S/C22H24ClN3O3S/c1-14-8-15-9-16(21(27)25-20(15)10-19(14)23)12-26(13-18-5-3-7-29-18)22(30)24-11-17-4-2-6-28-17/h3,5,7-10,17H,2,4,6,11-13H2,1H3,(H,24,30)(H,25,27)/t17-/m0/s1
InChIKeyQTBKBSYAMQTUFC-KRWDZBQOSA-N
XLogP4.14
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.97
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(furan-2-ylmethyl)-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 1146318
1-(furan-2-ylmethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3169347
1-(furan-2-ylmethyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1374859
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1140353
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-(oxolan-2-ylmethyl)thiourea
CID 3171721
1-benzyl-1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea
CID 1174884
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1136916
1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1374732
1-[2-(diethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40593412
1-benzyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40615513
1-[2-(diethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3172790
N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 1458849

Frequently Asked Questions

What is the IUPAC name of 1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 1174899) is 1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea is Cc1cc2cc(CN(Cc3ccco3)C(=S)NC[C@@H]3CCCO3)c(=O)[nH]c2cc1Cl.
What is the InChIKey of 1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is QTBKBSYAMQTUFC-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24ClN3O3S/c1-14-8-15-9-16(21(27)25-20(15)10-19(14)23)12-26(13-18-5-3-7-29-18)22(30)24-11-17-4-2-6-28-17/h3,5,7-10,17H,2,4,6,11-13H2,1H3,(H,24,30)(H,25,27)/t17-/m0/s1.
What are the key properties of 1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 445.97 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 1174899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).