[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate

C21H24N2O7S — CID 55448931

IUPAC[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate
SMILESCOc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc(CCNC(C)=O)s2)cc1OC
InChIInChI=1S/C21H24N2O7S/c1-13(24)22-9-8-15-5-7-19(31-15)16(25)12-30-20(26)11-23-21(27)14-4-6-17(28-2)18(10-14)29-3/h4-7,10H,8-9,11-12H2,1-3H3,(H,22,24)(H,23,27)
InChIKeyNLUZLBUNNVJJSQ-UHFFFAOYSA-N
MW448.50 g/mol
LogP1.60
Rot. Bonds11

About [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate

[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate (PubChem CID 55448931) has the molecular formula C21H24N2O7S and a molecular weight of 448.50 g/mol. Its IUPAC name is [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate
PubChem CID55448931
Molecular FormulaC21H24N2O7S
Molecular Weight448.50 g/mol
Exact Mass448.13
IUPAC Name[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate
SMILESCOc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc(CCNC(C)=O)s2)cc1OC
InChIInChI=1S/C21H24N2O7S/c1-13(24)22-9-8-15-5-7-19(31-15)16(25)12-30-20(26)11-23-21(27)14-4-6-17(28-2)18(10-14)29-3/h4-7,10H,8-9,11-12H2,1-3H3,(H,22,24)(H,23,27)
InChIKeyNLUZLBUNNVJJSQ-UHFFFAOYSA-N
XLogP1.60
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 18229368
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 3,4-diethoxybenzoate
CID 27315281
4-O-[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 27352967
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 8521825
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 55374067
N-[2-(5-chlorothiophen-2-yl)ethyl]-3,4-dimethoxybenzamide
CID 110787979
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 27591988
propyl 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 46526157
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 8521613
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 8514669
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 18208692
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 46646082

Frequently Asked Questions

What is the IUPAC name of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate?
The IUPAC name of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate (CID 55448931) is [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate.
What is the SMILES notation for [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate?
The canonical SMILES for [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate is COc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc(CCNC(C)=O)s2)cc1OC.
What is the InChIKey of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate?
The InChIKey is NLUZLBUNNVJJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O7S/c1-13(24)22-9-8-15-5-7-19(31-15)16(25)12-30-20(26)11-23-21(27)14-4-6-17(28-2)18(10-14)29-3/h4-7,10H,8-9,11-12H2,1-3H3,(H,22,24)(H,23,27).
What are the key properties of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate?
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate has a molecular weight of 448.50 g/mol, XLogP of 1.60, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate is sourced from PubChem (CID 55448931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).