methyl 4,5-dimethyl-2-[3-(5-methylfuran-2-yl)propanoylamino]thiophene-3-carboxylate

C16H19NO4S — CID 2237100

IUPACmethyl 4,5-dimethyl-2-[3-(5-methylfuran-2-yl)propanoylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCc2ccc(C)o2)sc(C)c1C
InChIInChI=1S/C16H19NO4S/c1-9-5-6-12(21-9)7-8-13(18)17-15-14(16(19)20-4)10(2)11(3)22-15/h5-6H,7-8H2,1-4H3,(H,17,18)
InChIKeyTXLHNRLRGANSJF-UHFFFAOYSA-N
MW321.40 g/mol
LogP3.62
Rot. Bonds5

About methyl 4,5-dimethyl-2-[3-(5-methylfuran-2-yl)propanoylamino]thiophene-3-carboxylate

methyl 4,5-dimethyl-2-[3-(5-methylfuran-2-yl)propanoylamino]thiophene-3-carboxylate (PubChem CID 2237100) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is methyl 4,5-dimethyl-2-[3-(5-methylfuran-2-yl)propanoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dimethyl-2-[3-(5-methylfuran-2-yl)propanoylamino]thiophene-3-carboxylate
PubChem CID2237100
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Namemethyl 4,5-dimethyl-2-[3-(5-methylfuran-2-yl)propanoylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCc2ccc(C)o2)sc(C)c1C
InChIInChI=1S/C16H19NO4S/c1-9-5-6-12(21-9)7-8-13(18)17-15-14(16(19)20-4)10(2)11(3)22-15/h5-6H,7-8H2,1-4H3,(H,17,18)
InChIKeyTXLHNRLRGANSJF-UHFFFAOYSA-N
XLogP3.62
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 53.62
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 4,5-dimethyl-2-[3-(5-methylfuran-2-yl)propanoylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 4,5-dimethyl-2-[3-(5-methylfuran-2-yl)propanoylamino]thiophene-3-carboxylate (CID 2237100) is methyl 4,5-dimethyl-2-[3-(5-methylfuran-2-yl)propanoylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4,5-dimethyl-2-[3-(5-methylfuran-2-yl)propanoylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4,5-dimethyl-2-[3-(5-methylfuran-2-yl)propanoylamino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CCc2ccc(C)o2)sc(C)c1C.
What is the InChIKey of methyl 4,5-dimethyl-2-[3-(5-methylfuran-2-yl)propanoylamino]thiophene-3-carboxylate?
The InChIKey is TXLHNRLRGANSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-9-5-6-12(21-9)7-8-13(18)17-15-14(16(19)20-4)10(2)11(3)22-15/h5-6H,7-8H2,1-4H3,(H,17,18).
What are the key properties of methyl 4,5-dimethyl-2-[3-(5-methylfuran-2-yl)propanoylamino]thiophene-3-carboxylate?
methyl 4,5-dimethyl-2-[3-(5-methylfuran-2-yl)propanoylamino]thiophene-3-carboxylate has a molecular weight of 321.40 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethyl-2-[3-(5-methylfuran-2-yl)propanoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 2237100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).