ethyl 5-acetyl-2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate

C20H21N3O4S2 — CID 656126

IUPACethyl 5-acetyl-2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc(C)cc(C)c2C#N)sc(C(C)=O)c1C
InChIInChI=1S/C20H21N3O4S2/c1-6-27-20(26)16-12(4)17(13(5)24)29-19(16)23-15(25)9-28-18-14(8-21)10(2)7-11(3)22-18/h7H,6,9H2,1-5H3,(H,23,25)
InChIKeyYCGBFDVDPYKINI-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.05
Rot. Bonds7

About ethyl 5-acetyl-2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate

ethyl 5-acetyl-2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 656126) has the molecular formula C20H21N3O4S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID656126
Molecular FormulaC20H21N3O4S2
Molecular Weight431.54 g/mol
Exact Mass431.10
IUPAC Nameethyl 5-acetyl-2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc(C)cc(C)c2C#N)sc(C(C)=O)c1C
InChIInChI=1S/C20H21N3O4S2/c1-6-27-20(26)16-12(4)17(13(5)24)29-19(16)23-15(25)9-28-18-14(8-21)10(2)7-11(3)22-18/h7H,6,9H2,1-5H3,(H,23,25)
InChIKeyYCGBFDVDPYKINI-UHFFFAOYSA-N
XLogP4.05
TPSA109.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-acetyl-2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate (CID 656126) is ethyl 5-acetyl-2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nc(C)cc(C)c2C#N)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is YCGBFDVDPYKINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S2/c1-6-27-20(26)16-12(4)17(13(5)24)29-19(16)23-15(25)9-28-18-14(8-21)10(2)7-11(3)22-18/h7H,6,9H2,1-5H3,(H,23,25).
What are the key properties of ethyl 5-acetyl-2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 5-acetyl-2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 431.54 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 656126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).