ethyl 2-(3-methylbutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate

C16H19NO3S2 — CID 762489

IUPACethyl 2-(3-methylbutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)csc1NC(=O)CC(C)C
InChIInChI=1S/C16H19NO3S2/c1-4-20-16(19)14-11(12-6-5-7-21-12)9-22-15(14)17-13(18)8-10(2)3/h5-7,9-10H,4,8H2,1-3H3,(H,17,18)
InChIKeyHLIRJSOFWLOXGB-UHFFFAOYSA-N
MW337.47 g/mol
LogP4.64
Rot. Bonds6

About ethyl 2-(3-methylbutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate

ethyl 2-(3-methylbutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate (PubChem CID 762489) has the molecular formula C16H19NO3S2 and a molecular weight of 337.47 g/mol. Its IUPAC name is ethyl 2-(3-methylbutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-methylbutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate
PubChem CID762489
Molecular FormulaC16H19NO3S2
Molecular Weight337.47 g/mol
Exact Mass337.08
IUPAC Nameethyl 2-(3-methylbutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)csc1NC(=O)CC(C)C
InChIInChI=1S/C16H19NO3S2/c1-4-20-16(19)14-11(12-6-5-7-21-12)9-22-15(14)17-13(18)8-10(2)3/h5-7,9-10H,4,8H2,1-3H3,(H,17,18)
InChIKeyHLIRJSOFWLOXGB-UHFFFAOYSA-N
XLogP4.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-amino-4-(thiophen-2-yl)thiophene-3-carboxylate
CID 718227
Ethyl 4,5,6,7-tetrahydro-2-((2-phenylacetyl)amino)benzo(b)thiophene-3-carboxylate
CID 40409
Ethyl 2-amino-4-(5-methylthiophen-2-yl)thiophene-3-carboxylate
CID 711175
4-phenyl-2-[(2E)-3-(thiophen-2-yl)prop-2-enamido]thiophene-3-carboxylic acid
CID 1177253
2-(2-Thiophen-2-yl-acetylamino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester
CID 653152
Ethyl 2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 722860
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-((1-oxo-3-phenyl-2-propenyl)amino)-,ethyl ester
CID 1098719
Thiophene-3-carboxylic acid, 2-(((ethylamino)thioxomethyl)amino)-4-phenyl-, ethyl ester
CID 2375612
Thiophene-3-carboxylic acid, 2-(((methylamino)thioxomethyl)amino)-4-phenyl-, ethyl ester
CID 3076847
Diethyl 2-[(Thiophen-2-Ylacetyl)amino]-4,7-Dihydrothieno[2,3-C]pyridine-3,6(5h)-Dicarboxylate
CID 30515311
Ethyl 2-[(2-thienylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 391237
2-(Thiophene-2-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 703864

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methylbutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-(3-methylbutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate (CID 762489) is ethyl 2-(3-methylbutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(3-methylbutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(3-methylbutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate is CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CC(C)C.
What is the InChIKey of ethyl 2-(3-methylbutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate?
The InChIKey is HLIRJSOFWLOXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S2/c1-4-20-16(19)14-11(12-6-5-7-21-12)9-22-15(14)17-13(18)8-10(2)3/h5-7,9-10H,4,8H2,1-3H3,(H,17,18).
What are the key properties of ethyl 2-(3-methylbutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate?
ethyl 2-(3-methylbutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate has a molecular weight of 337.47 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methylbutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 762489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).