ethyl 4-(5-methylfuran-2-yl)-2-[[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]acetyl]amino]thiophene-3-carboxylate

C24H27N3O5S — CID 2519090

IUPACethyl 4-(5-methylfuran-2-yl)-2-[[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CN(C)CC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C24H27N3O5S/c1-5-31-24(30)22-18(19-11-8-16(3)32-19)14-33-23(22)26-21(29)13-27(4)12-20(28)25-17-9-6-15(2)7-10-17/h6-11,14H,5,12-13H2,1-4H3,(H,25,28)(H,26,29)
InChIKeyHOTPBJBESHLBHP-UHFFFAOYSA-N
MW469.56 g/mol
LogP4.31
Rot. Bonds9

About ethyl 4-(5-methylfuran-2-yl)-2-[[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]acetyl]amino]thiophene-3-carboxylate

ethyl 4-(5-methylfuran-2-yl)-2-[[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]acetyl]amino]thiophene-3-carboxylate (PubChem CID 2519090) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is ethyl 4-(5-methylfuran-2-yl)-2-[[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5-methylfuran-2-yl)-2-[[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]acetyl]amino]thiophene-3-carboxylate
PubChem CID2519090
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC Nameethyl 4-(5-methylfuran-2-yl)-2-[[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CN(C)CC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C24H27N3O5S/c1-5-31-24(30)22-18(19-11-8-16(3)32-19)14-33-23(22)26-21(29)13-27(4)12-20(28)25-17-9-6-15(2)7-10-17/h6-11,14H,5,12-13H2,1-4H3,(H,25,28)(H,26,29)
InChIKeyHOTPBJBESHLBHP-UHFFFAOYSA-N
XLogP4.31
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-methylfuran-2-yl)-2-[[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(5-methylfuran-2-yl)-2-[[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]acetyl]amino]thiophene-3-carboxylate (CID 2519090) is ethyl 4-(5-methylfuran-2-yl)-2-[[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(5-methylfuran-2-yl)-2-[[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(5-methylfuran-2-yl)-2-[[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CN(C)CC(=O)Nc1ccc(C)cc1.
What is the InChIKey of ethyl 4-(5-methylfuran-2-yl)-2-[[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is HOTPBJBESHLBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5S/c1-5-31-24(30)22-18(19-11-8-16(3)32-19)14-33-23(22)26-21(29)13-27(4)12-20(28)25-17-9-6-15(2)7-10-17/h6-11,14H,5,12-13H2,1-4H3,(H,25,28)(H,26,29).
What are the key properties of ethyl 4-(5-methylfuran-2-yl)-2-[[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]acetyl]amino]thiophene-3-carboxylate?
ethyl 4-(5-methylfuran-2-yl)-2-[[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 469.56 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-methylfuran-2-yl)-2-[[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 2519090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).