[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate

C22H27NO5S2 — CID 40820753

IUPAC[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate
SMILESCc1ccc(-c2ccsc2C(=O)OCC(=O)N(CC(C)C)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H27NO5S2/c1-15(2)12-23(18-9-11-30(26,27)14-18)20(24)13-28-22(25)21-19(8-10-29-21)17-6-4-16(3)5-7-17/h4-8,10,15,18H,9,11-14H2,1-3H3/t18-/m0/s1
InChIKeyGFECFWDIQFPHCD-SFHVURJKSA-N
MW449.59 g/mol
LogP3.55
Rot. Bonds7

About [2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate

[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate (PubChem CID 40820753) has the molecular formula C22H27NO5S2 and a molecular weight of 449.59 g/mol. Its IUPAC name is [2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate
PubChem CID40820753
Molecular FormulaC22H27NO5S2
Molecular Weight449.59 g/mol
Exact Mass449.13
IUPAC Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate
SMILESCc1ccc(-c2ccsc2C(=O)OCC(=O)N(CC(C)C)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H27NO5S2/c1-15(2)12-23(18-9-11-30(26,27)14-18)20(24)13-28-22(25)21-19(8-10-29-21)17-6-4-16(3)5-7-17/h4-8,10,15,18H,9,11-14H2,1-3H3/t18-/m0/s1
InChIKeyGFECFWDIQFPHCD-SFHVURJKSA-N
XLogP3.55
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.59
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
CID 46428199
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 6600330
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 7726850
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790152
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790151
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-formylbenzoate
CID 55313477
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 17411279
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8880830
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 7377281
2-(2,4-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
CID 7260038
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-(2-phenylphenoxy)acetamide
CID 8501582
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 4527985

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate?
The IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate (CID 40820753) is [2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate.
What is the SMILES notation for [2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate?
The canonical SMILES for [2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate is Cc1ccc(-c2ccsc2C(=O)OCC(=O)N(CC(C)C)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of [2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate?
The InChIKey is GFECFWDIQFPHCD-SFHVURJKSA-N. The full InChI is InChI=1S/C22H27NO5S2/c1-15(2)12-23(18-9-11-30(26,27)14-18)20(24)13-28-22(25)21-19(8-10-29-21)17-6-4-16(3)5-7-17/h4-8,10,15,18H,9,11-14H2,1-3H3/t18-/m0/s1.
What are the key properties of [2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate?
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate has a molecular weight of 449.59 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate is sourced from PubChem (CID 40820753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).