ethyl 4-(2-methylpropyl)-2-[(3-methylsulfonylbenzoyl)amino]thiophene-3-carboxylate

C19H23NO5S2 — CID 18131623

IUPACethyl 4-(2-methylpropyl)-2-[(3-methylsulfonylbenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(CC(C)C)csc1NC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C19H23NO5S2/c1-5-25-19(22)16-14(9-12(2)3)11-26-18(16)20-17(21)13-7-6-8-15(10-13)27(4,23)24/h6-8,10-12H,5,9H2,1-4H3,(H,20,21)
InChIKeyMLQMWDYBUFASFS-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.78
Rot. Bonds7

About ethyl 4-(2-methylpropyl)-2-[(3-methylsulfonylbenzoyl)amino]thiophene-3-carboxylate

ethyl 4-(2-methylpropyl)-2-[(3-methylsulfonylbenzoyl)amino]thiophene-3-carboxylate (PubChem CID 18131623) has the molecular formula C19H23NO5S2 and a molecular weight of 409.53 g/mol. Its IUPAC name is ethyl 4-(2-methylpropyl)-2-[(3-methylsulfonylbenzoyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-methylpropyl)-2-[(3-methylsulfonylbenzoyl)amino]thiophene-3-carboxylate
PubChem CID18131623
Molecular FormulaC19H23NO5S2
Molecular Weight409.53 g/mol
Exact Mass409.10
IUPAC Nameethyl 4-(2-methylpropyl)-2-[(3-methylsulfonylbenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(CC(C)C)csc1NC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C19H23NO5S2/c1-5-25-19(22)16-14(9-12(2)3)11-26-18(16)20-17(21)13-7-6-8-15(10-13)27(4,23)24/h6-8,10-12H,5,9H2,1-4H3,(H,20,21)
InChIKeyMLQMWDYBUFASFS-UHFFFAOYSA-N
XLogP3.78
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(3-methylsulfonylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7267100
ethyl 2-[(2-fluorobenzoyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 759977
ethyl N-[2-[(3-methylsulfonylbenzoyl)amino]thiophene-3-carbonyl]carbamate
CID 7565713
ethyl 2-[[2-(3,5-difluorobenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 3265462
ethyl 2-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 7890647
ethyl 4-(2-methylpropyl)-2-[[2-(4-oxopentanoyloxy)acetyl]amino]thiophene-3-carboxylate
CID 8613426
ethyl 2-[[2-(4-acetamidobenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 16520818
ethyl 4-(2-methylpropyl)-2-[[2-(2-naphthalen-2-yloxyacetyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 4007765
[2-[[3-ethoxycarbonyl-4-(2-methylpropyl)thiophen-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate
CID 7776327
ethyl 4-(ethoxycarbonylcarbamoyl)-5-[(3-ethylsulfonylbenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 41044258
methyl 2-[[3-(furan-2-carbonylamino)benzoyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 55872647
ethyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 4025513

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methylpropyl)-2-[(3-methylsulfonylbenzoyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(2-methylpropyl)-2-[(3-methylsulfonylbenzoyl)amino]thiophene-3-carboxylate (CID 18131623) is ethyl 4-(2-methylpropyl)-2-[(3-methylsulfonylbenzoyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-methylpropyl)-2-[(3-methylsulfonylbenzoyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(2-methylpropyl)-2-[(3-methylsulfonylbenzoyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(CC(C)C)csc1NC(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of ethyl 4-(2-methylpropyl)-2-[(3-methylsulfonylbenzoyl)amino]thiophene-3-carboxylate?
The InChIKey is MLQMWDYBUFASFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5S2/c1-5-25-19(22)16-14(9-12(2)3)11-26-18(16)20-17(21)13-7-6-8-15(10-13)27(4,23)24/h6-8,10-12H,5,9H2,1-4H3,(H,20,21).
What are the key properties of ethyl 4-(2-methylpropyl)-2-[(3-methylsulfonylbenzoyl)amino]thiophene-3-carboxylate?
ethyl 4-(2-methylpropyl)-2-[(3-methylsulfonylbenzoyl)amino]thiophene-3-carboxylate has a molecular weight of 409.53 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methylpropyl)-2-[(3-methylsulfonylbenzoyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 18131623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).