methyl 4-(cyclopropylmethyl)-1-(3-sulfanylpropanoyl)-2,3-dihydroquinoxaline-6-carboxylate

C17H22N2O3S — CID 146676972

IUPACmethyl 4-(cyclopropylmethyl)-1-(3-sulfanylpropanoyl)-2,3-dihydroquinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(CC1CC1)CCN2C(=O)CCS
InChIInChI=1S/C17H22N2O3S/c1-22-17(21)13-4-5-14-15(10-13)18(11-12-2-3-12)7-8-19(14)16(20)6-9-23/h4-5,10,12,23H,2-3,6-9,11H2,1H3
InChIKeyBAFMHRGJAOBHOK-UHFFFAOYSA-N
MW334.44 g/mol
LogP2.36
Rot. Bonds5

About methyl 4-(cyclopropylmethyl)-1-(3-sulfanylpropanoyl)-2,3-dihydroquinoxaline-6-carboxylate

methyl 4-(cyclopropylmethyl)-1-(3-sulfanylpropanoyl)-2,3-dihydroquinoxaline-6-carboxylate (PubChem CID 146676972) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is methyl 4-(cyclopropylmethyl)-1-(3-sulfanylpropanoyl)-2,3-dihydroquinoxaline-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-(cyclopropylmethyl)-1-(3-sulfanylpropanoyl)-2,3-dihydroquinoxaline-6-carboxylate
PubChem CID146676972
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Namemethyl 4-(cyclopropylmethyl)-1-(3-sulfanylpropanoyl)-2,3-dihydroquinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(CC1CC1)CCN2C(=O)CCS
InChIInChI=1S/C17H22N2O3S/c1-22-17(21)13-4-5-14-15(10-13)18(11-12-2-3-12)7-8-19(14)16(20)6-9-23/h4-5,10,12,23H,2-3,6-9,11H2,1H3
InChIKeyBAFMHRGJAOBHOK-UHFFFAOYSA-N
XLogP2.36
TPSA49.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 6-O-methyl 4-butyl-2,3-dihydroquinoxaline-1,6-dicarboxylate
CID 57487387
N-[4-[4-(cyclopropylmethyl)-2,3-dihydroquinoxalin-1-yl]-4-oxobutyl]cyclopropanecarboxamide
CID 71925729
methyl 2-(oxan-4-ylmethyl)-1-oxo-3,4-dihydroisoquinoline-6-carboxylate
CID 168868445
1-[4-(cyclopropylmethyl)-2,3-dihydroquinoxalin-1-yl]-2-methyl-3-(methylamino)propan-1-one;dihydrochloride
CID 119895862
methyl 3-amino-4-[4-(hydroxymethyl)piperidin-1-yl]benzoate
CID 61311117
methyl 1-(3,3-dimethylbutanoyl)-2,3-dihydroindole-5-carboxylate
CID 86917336
methyl 4-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 135182157
methyl 1-[3-(4-propan-2-ylphenyl)propanoyl]-2,3-dihydroindole-5-carboxylate
CID 55775940
methyl 4-(cyclobutylmethyl)-3-oxo-1,4-benzoxazine-6-carboxylate
CID 126655700
methyl 4-chloro-3-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]benzoate
CID 120838389
methyl 4-amino-3-(4-ethyl-3-methylpiperazin-1-yl)benzoate
CID 82796254
5-methoxycarbonyl-2-pyrrolidin-1-ylbenzoic acid
CID 168515414

Frequently Asked Questions

What is the IUPAC name of methyl 4-(cyclopropylmethyl)-1-(3-sulfanylpropanoyl)-2,3-dihydroquinoxaline-6-carboxylate?
The IUPAC name of methyl 4-(cyclopropylmethyl)-1-(3-sulfanylpropanoyl)-2,3-dihydroquinoxaline-6-carboxylate (CID 146676972) is methyl 4-(cyclopropylmethyl)-1-(3-sulfanylpropanoyl)-2,3-dihydroquinoxaline-6-carboxylate.
What is the SMILES notation for methyl 4-(cyclopropylmethyl)-1-(3-sulfanylpropanoyl)-2,3-dihydroquinoxaline-6-carboxylate?
The canonical SMILES for methyl 4-(cyclopropylmethyl)-1-(3-sulfanylpropanoyl)-2,3-dihydroquinoxaline-6-carboxylate is COC(=O)c1ccc2c(c1)N(CC1CC1)CCN2C(=O)CCS.
What is the InChIKey of methyl 4-(cyclopropylmethyl)-1-(3-sulfanylpropanoyl)-2,3-dihydroquinoxaline-6-carboxylate?
The InChIKey is BAFMHRGJAOBHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-22-17(21)13-4-5-14-15(10-13)18(11-12-2-3-12)7-8-19(14)16(20)6-9-23/h4-5,10,12,23H,2-3,6-9,11H2,1H3.
What are the key properties of methyl 4-(cyclopropylmethyl)-1-(3-sulfanylpropanoyl)-2,3-dihydroquinoxaline-6-carboxylate?
methyl 4-(cyclopropylmethyl)-1-(3-sulfanylpropanoyl)-2,3-dihydroquinoxaline-6-carboxylate has a molecular weight of 334.44 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(cyclopropylmethyl)-1-(3-sulfanylpropanoyl)-2,3-dihydroquinoxaline-6-carboxylate is sourced from PubChem (CID 146676972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).