[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate

C21H29NO6S2 — CID 41081158

IUPAC[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCC(=O)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H29NO6S2/c1-27-19-12-17(29-2)8-9-18(19)21(24)28-13-20(23)22(15-6-4-3-5-7-15)16-10-11-30(25,26)14-16/h8-9,12,15-16H,3-7,10-11,13-14H2,1-2H3/t16-/m1/s1
InChIKeySHFMMNACVDMKES-MRXNPFEDSA-N
MW455.60 g/mol
LogP2.92
Rot. Bonds7

About [2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate

[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate (PubChem CID 41081158) has the molecular formula C21H29NO6S2 and a molecular weight of 455.60 g/mol. Its IUPAC name is [2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
PubChem CID41081158
Molecular FormulaC21H29NO6S2
Molecular Weight455.60 g/mol
Exact Mass455.14
IUPAC Name[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCC(=O)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H29NO6S2/c1-27-19-12-17(29-2)8-9-18(19)21(24)28-13-20(23)22(15-6-4-3-5-7-15)16-10-11-30(25,26)14-16/h8-9,12,15-16H,3-7,10-11,13-14H2,1-2H3/t16-/m1/s1
InChIKeySHFMMNACVDMKES-MRXNPFEDSA-N
XLogP2.92
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methoxybenzoate
CID 7485759
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-ethoxybenzoate
CID 51610872
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluorobenzoate
CID 7873265
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7890733
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 8837631
[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7664099
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 7699545
[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 51486198
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-fluorobenzoate
CID 7478334
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 7726382
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 51482736
[2-(cyclopentylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 2338053

Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The IUPAC name of [2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate (CID 41081158) is [2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate.
What is the SMILES notation for [2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The canonical SMILES for [2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate is COc1cc(SC)ccc1C(=O)OCC(=O)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The InChIKey is SHFMMNACVDMKES-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H29NO6S2/c1-27-19-12-17(29-2)8-9-18(19)21(24)28-13-20(23)22(15-6-4-3-5-7-15)16-10-11-30(25,26)14-16/h8-9,12,15-16H,3-7,10-11,13-14H2,1-2H3/t16-/m1/s1.
What are the key properties of [2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate has a molecular weight of 455.60 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate is sourced from PubChem (CID 41081158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).