1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea

C23H27N3O4S2 — CID 1149986

IUPAC1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCOc1cc2cc(CN(Cc3cccs3)C(=S)NC[C@@H]3CCCO3)c(=O)[nH]c2cc1OC
InChIInChI=1S/C23H27N3O4S2/c1-28-20-10-15-9-16(22(27)25-19(15)11-21(20)29-2)13-26(14-18-6-4-8-32-18)23(31)24-12-17-5-3-7-30-17/h4,6,8-11,17H,3,5,7,12-14H2,1-2H3,(H,24,31)(H,25,27)/t17-/m0/s1
InChIKeySEJFEUNVFZQCES-KRWDZBQOSA-N
MW473.62 g/mol
LogP3.66
Rot. Bonds8

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

1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 1149986) has the molecular formula C23H27N3O4S2 and a molecular weight of 473.62 g/mol. Its IUPAC name is 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
PubChem CID1149986
Molecular FormulaC23H27N3O4S2
Molecular Weight473.62 g/mol
Exact Mass473.14
IUPAC Name1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCOc1cc2cc(CN(Cc3cccs3)C(=S)NC[C@@H]3CCCO3)c(=O)[nH]c2cc1OC
InChIInChI=1S/C23H27N3O4S2/c1-28-20-10-15-9-16(22(27)25-19(15)11-21(20)29-2)13-26(14-18-6-4-8-32-18)23(31)24-12-17-5-3-7-30-17/h4,6,8-11,17H,3,5,7,12-14H2,1-2H3,(H,24,31)(H,25,27)/t17-/m0/s1
InChIKeySEJFEUNVFZQCES-KRWDZBQOSA-N
XLogP3.66
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 3177203
1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 1141423
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 6551018
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1150005
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1150018
1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3173925
3-[3-(diethylamino)propyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 3177207
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis(oxolan-2-ylmethyl)thiourea
CID 3172217
1-[(4-methoxyphenyl)methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1146541
1-benzyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3172144
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1149839
1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3173854

Frequently Asked Questions

What is the IUPAC name of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea (CID 1149986) is 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea is COc1cc2cc(CN(Cc3cccs3)C(=S)NC[C@@H]3CCCO3)c(=O)[nH]c2cc1OC.
What is the InChIKey of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is SEJFEUNVFZQCES-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27N3O4S2/c1-28-20-10-15-9-16(22(27)25-19(15)11-21(20)29-2)13-26(14-18-6-4-8-32-18)23(31)24-12-17-5-3-7-30-17/h4,6,8-11,17H,3,5,7,12-14H2,1-2H3,(H,24,31)(H,25,27)/t17-/m0/s1.
What are the key properties of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea?
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 473.62 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 1149986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).