methyl 2-[2-[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate

C21H27N3O4S — CID 11934463

IUPACmethyl 2-[2-[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
SMILESCOC(=O)Cn1c(SCC(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)nc2ccccc2c1=O
InChIInChI=1S/C21H27N3O4S/c1-13-7-6-10-16(14(13)2)22-18(25)12-29-21-23-17-9-5-4-8-15(17)20(27)24(21)11-19(26)28-3/h4-5,8-9,13-14,16H,6-7,10-12H2,1-3H3,(H,22,25)/t13-,14+,16+/m0/s1
InChIKeySZCYSYBNXPJGQF-SQWLQELKSA-N
MW417.53 g/mol
LogP2.60
Rot. Bonds6

About methyl 2-[2-[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate

methyl 2-[2-[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate (PubChem CID 11934463) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is methyl 2-[2-[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
PubChem CID11934463
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Namemethyl 2-[2-[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
SMILESCOC(=O)Cn1c(SCC(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)nc2ccccc2c1=O
InChIInChI=1S/C21H27N3O4S/c1-13-7-6-10-16(14(13)2)22-18(25)12-29-21-23-17-9-5-4-8-15(17)20(27)24(21)11-19(26)28-3/h4-5,8-9,13-14,16H,6-7,10-12H2,1-3H3,(H,22,25)/t13-,14+,16+/m0/s1
InChIKeySZCYSYBNXPJGQF-SQWLQELKSA-N
XLogP2.60
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[2-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 8868996
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 11920225
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 11939265
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 11922981
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 11939264
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 11905581
N-(2,3-dimethylcyclohexyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3932830
N-(2,3-dimethylcyclohexyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 4283947
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 98306122
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7855356
2-[3-(2-methoxy-2-oxoethyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 14721779
2-[3-[(4-methoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide
CID 42983606

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate?
The IUPAC name of methyl 2-[2-[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate (CID 11934463) is methyl 2-[2-[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate?
The canonical SMILES for methyl 2-[2-[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate is COC(=O)Cn1c(SCC(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)nc2ccccc2c1=O.
What is the InChIKey of methyl 2-[2-[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate?
The InChIKey is SZCYSYBNXPJGQF-SQWLQELKSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-13-7-6-10-16(14(13)2)22-18(25)12-29-21-23-17-9-5-4-8-15(17)20(27)24(21)11-19(26)28-3/h4-5,8-9,13-14,16H,6-7,10-12H2,1-3H3,(H,22,25)/t13-,14+,16+/m0/s1.
What are the key properties of methyl 2-[2-[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate?
methyl 2-[2-[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate has a molecular weight of 417.53 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate is sourced from PubChem (CID 11934463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).