ethyl 4-cyano-3-methyl-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]thiophene-2-carboxylate

C21H24N4O3S — CID 71580047

IUPACethyl 4-cyano-3-methyl-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(N3CCN(C)CC3)cc2)c(C#N)c1C
InChIInChI=1S/C21H24N4O3S/c1-4-28-21(27)18-14(2)17(13-22)20(29-18)23-19(26)15-5-7-16(8-6-15)25-11-9-24(3)10-12-25/h5-8H,4,9-12H2,1-3H3,(H,23,26)
InChIKeyCDQWPGFITCGWAK-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.11
Rot. Bonds5

About ethyl 4-cyano-3-methyl-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]thiophene-2-carboxylate

ethyl 4-cyano-3-methyl-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]thiophene-2-carboxylate (PubChem CID 71580047) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is ethyl 4-cyano-3-methyl-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-3-methyl-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]thiophene-2-carboxylate
PubChem CID71580047
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Nameethyl 4-cyano-3-methyl-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(N3CCN(C)CC3)cc2)c(C#N)c1C
InChIInChI=1S/C21H24N4O3S/c1-4-28-21(27)18-14(2)17(13-22)20(29-18)23-19(26)15-5-7-16(8-6-15)25-11-9-24(3)10-12-25/h5-8H,4,9-12H2,1-3H3,(H,23,26)
InChIKeyCDQWPGFITCGWAK-UHFFFAOYSA-N
XLogP3.11
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-methyl-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-3-methyl-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]thiophene-2-carboxylate (CID 71580047) is ethyl 4-cyano-3-methyl-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-3-methyl-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-3-methyl-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2ccc(N3CCN(C)CC3)cc2)c(C#N)c1C.
What is the InChIKey of ethyl 4-cyano-3-methyl-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]thiophene-2-carboxylate?
The InChIKey is CDQWPGFITCGWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-4-28-21(27)18-14(2)17(13-22)20(29-18)23-19(26)15-5-7-16(8-6-15)25-11-9-24(3)10-12-25/h5-8H,4,9-12H2,1-3H3,(H,23,26).
What are the key properties of ethyl 4-cyano-3-methyl-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]thiophene-2-carboxylate?
ethyl 4-cyano-3-methyl-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]thiophene-2-carboxylate has a molecular weight of 412.52 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-3-methyl-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 71580047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).