methyl 2-[3-(5-ethylfuran-2-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate

C17H21NO4S — CID 943691

IUPACmethyl 2-[3-(5-ethylfuran-2-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCc1ccc(CCC(=O)Nc2sc(C)c(C)c2C(=O)OC)o1
InChIInChI=1S/C17H21NO4S/c1-5-12-6-7-13(22-12)8-9-14(19)18-16-15(17(20)21-4)10(2)11(3)23-16/h6-7H,5,8-9H2,1-4H3,(H,18,19)
InChIKeyVLAVXCXXCHOCFH-UHFFFAOYSA-N
MW335.43 g/mol
LogP3.88
Rot. Bonds6

About methyl 2-[3-(5-ethylfuran-2-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[3-(5-ethylfuran-2-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 943691) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is methyl 2-[3-(5-ethylfuran-2-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(5-ethylfuran-2-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID943691
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Namemethyl 2-[3-(5-ethylfuran-2-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCc1ccc(CCC(=O)Nc2sc(C)c(C)c2C(=O)OC)o1
InChIInChI=1S/C17H21NO4S/c1-5-12-6-7-13(22-12)8-9-14(19)18-16-15(17(20)21-4)10(2)11(3)23-16/h6-7H,5,8-9H2,1-4H3,(H,18,19)
InChIKeyVLAVXCXXCHOCFH-UHFFFAOYSA-N
XLogP3.88
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-(aminocarbonyl)-3-methyl-5-[(2-methyl-3-furoyl)amino]thiophene-2-carboxylate
CID 903585
Ethyl 2-amino-4-(2-furyl)thiophene-3-carboxylate
CID 736628
Ethyl 2-amino-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
CID 706051
2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylic acid
CID 742170
Methyl 5-ethyl-2-[(2-methylfuran-3-carbonyl)amino]thiophene-3-carboxylate
CID 1246443
Ethyl 2-[[2-(4-carbamoylpiperidin-1-yl)acetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
CID 2465521
Isopropyl 2-(2-furoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 673536
Isopropyl 2-{[3-(2-furyl)acryloyl]amino}-4,5-dimethyl-3-thiophenecarboxylate
CID 897188
Ethyl 5-[(dimethylamino)carbonyl]-4-methyl-2-[(2-methyl-3-furoyl)amino]-3-thiophenecarboxylate
CID 1001290
N-[3-(aminocarbonyl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothien-2-yl]-2-methyl-3-furamide
CID 2862590
Ethyl 2-{[(2E)-3-(4-methoxyphenyl)-2-propenoyl]amino}-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5710767
2-(3-(Furan-2-yl)acrylamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 667885

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(5-ethylfuran-2-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[3-(5-ethylfuran-2-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate (CID 943691) is methyl 2-[3-(5-ethylfuran-2-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[3-(5-ethylfuran-2-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[3-(5-ethylfuran-2-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate is CCc1ccc(CCC(=O)Nc2sc(C)c(C)c2C(=O)OC)o1.
What is the InChIKey of methyl 2-[3-(5-ethylfuran-2-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is VLAVXCXXCHOCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-5-12-6-7-13(22-12)8-9-14(19)18-16-15(17(20)21-4)10(2)11(3)23-16/h6-7H,5,8-9H2,1-4H3,(H,18,19).
What are the key properties of methyl 2-[3-(5-ethylfuran-2-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[3-(5-ethylfuran-2-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 335.43 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(5-ethylfuran-2-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 943691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).