[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate

C20H23NO6S — CID 55374067

IUPAC[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)c2ccc(CNC(C)=O)s2)ccc1OC(C)C
InChIInChI=1S/C20H23NO6S/c1-12(2)27-17-7-5-14(9-18(17)25-4)20(24)26-11-16(23)19-8-6-15(28-19)10-21-13(3)22/h5-9,12H,10-11H2,1-4H3,(H,21,22)
InChIKeyCBTUQALRODWEKS-UHFFFAOYSA-N
MW405.47 g/mol
LogP3.22
Rot. Bonds9

About [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate

[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate (PubChem CID 55374067) has the molecular formula C20H23NO6S and a molecular weight of 405.47 g/mol. Its IUPAC name is [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate.

Molecular Properties

Compound Name[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
PubChem CID55374067
Molecular FormulaC20H23NO6S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Name[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)c2ccc(CNC(C)=O)s2)ccc1OC(C)C
InChIInChI=1S/C20H23NO6S/c1-12(2)27-17-7-5-14(9-18(17)25-4)20(24)26-11-16(23)19-8-6-15(28-19)10-21-13(3)22/h5-9,12H,10-11H2,1-4H3,(H,21,22)
InChIKeyCBTUQALRODWEKS-UHFFFAOYSA-N
XLogP3.22
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 8514669
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 46644670
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 8569042
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 33096670
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 3,4-diethoxybenzoate
CID 27315281
[2-(4-acetamidoanilino)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501375
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 55448931
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] thiophene-2-carboxylate
CID 8510072
4-O-[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 27352967
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501118
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 32842036
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 30974098

Frequently Asked Questions

What is the IUPAC name of [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate?
The IUPAC name of [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate (CID 55374067) is [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate.
What is the SMILES notation for [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate?
The canonical SMILES for [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate is COc1cc(C(=O)OCC(=O)c2ccc(CNC(C)=O)s2)ccc1OC(C)C.
What is the InChIKey of [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate?
The InChIKey is CBTUQALRODWEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6S/c1-12(2)27-17-7-5-14(9-18(17)25-4)20(24)26-11-16(23)19-8-6-15(28-19)10-21-13(3)22/h5-9,12H,10-11H2,1-4H3,(H,21,22).
What are the key properties of [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate?
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate has a molecular weight of 405.47 g/mol, XLogP of 3.22, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate is sourced from PubChem (CID 55374067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).