dimethyl 2-[(2-thiophen-2-ylacetyl)amino]benzene-1,4-dicarboxylate

C16H15NO5S — CID 821004

IUPACdimethyl 2-[(2-thiophen-2-ylacetyl)amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)Cc2cccs2)c1
InChIInChI=1S/C16H15NO5S/c1-21-15(19)10-5-6-12(16(20)22-2)13(8-10)17-14(18)9-11-4-3-7-23-11/h3-8H,9H2,1-2H3,(H,17,18)
InChIKeyONBBHUSAFIUQFH-UHFFFAOYSA-N
MW333.37 g/mol
LogP2.50
Rot. Bonds5

About dimethyl 2-[(2-thiophen-2-ylacetyl)amino]benzene-1,4-dicarboxylate

dimethyl 2-[(2-thiophen-2-ylacetyl)amino]benzene-1,4-dicarboxylate (PubChem CID 821004) has the molecular formula C16H15NO5S and a molecular weight of 333.37 g/mol. Its IUPAC name is dimethyl 2-[(2-thiophen-2-ylacetyl)amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(2-thiophen-2-ylacetyl)amino]benzene-1,4-dicarboxylate
PubChem CID821004
Molecular FormulaC16H15NO5S
Molecular Weight333.37 g/mol
Exact Mass333.07
IUPAC Namedimethyl 2-[(2-thiophen-2-ylacetyl)amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)Cc2cccs2)c1
InChIInChI=1S/C16H15NO5S/c1-21-15(19)10-5-6-12(16(20)22-2)13(8-10)17-14(18)9-11-4-3-7-23-11/h3-8H,9H2,1-2H3,(H,17,18)
InChIKeyONBBHUSAFIUQFH-UHFFFAOYSA-N
XLogP2.50
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(Thiophene-2-amido)benzoic acid
CID 643302
Methyl 3-[(2-fluorobenzoyl)amino]-2-thiophenecarboxylate
CID 579516
Ethyl 4-[(thiophen-2-ylacetyl)amino]benzoate
CID 779619
Methyl 3-[(4-isopropylbenzoyl)amino]-2-thiophenecarboxylate
CID 896134
Methyl 3-[(4-cyanobenzoyl)amino]thiophene-2-carboxylate
CID 2808363
Methyl 3-(2-phenylacetamido)thiophene-2-carboxylate
CID 4079571
Methyl 3-acetamido-5-phenylthiophene-2-carboxylate
CID 4114774
4-Methyl-3-[(thiophen-2-ylcarbonyl)amino]benzoic acid
CID 743768
Dimethyl 2-acetamidoterephthalate
CID 228014
Methyl 3-{[(benzylsulfanyl)acetyl]amino}benzoate
CID 685912
3-[[(3-Acetylanilino)-oxomethyl]amino]-2-thiophenecarboxylic acid methyl ester
CID 970042
2-({2-[2,5-Di(methoxycarbonyl)anilino]-2-oxoethyl}thio)acetic acid
CID 2732856

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2-thiophen-2-ylacetyl)amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[(2-thiophen-2-ylacetyl)amino]benzene-1,4-dicarboxylate (CID 821004) is dimethyl 2-[(2-thiophen-2-ylacetyl)amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(2-thiophen-2-ylacetyl)amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[(2-thiophen-2-ylacetyl)amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)Cc2cccs2)c1.
What is the InChIKey of dimethyl 2-[(2-thiophen-2-ylacetyl)amino]benzene-1,4-dicarboxylate?
The InChIKey is ONBBHUSAFIUQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5S/c1-21-15(19)10-5-6-12(16(20)22-2)13(8-10)17-14(18)9-11-4-3-7-23-11/h3-8H,9H2,1-2H3,(H,17,18).
What are the key properties of dimethyl 2-[(2-thiophen-2-ylacetyl)amino]benzene-1,4-dicarboxylate?
dimethyl 2-[(2-thiophen-2-ylacetyl)amino]benzene-1,4-dicarboxylate has a molecular weight of 333.37 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2-thiophen-2-ylacetyl)amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 821004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).