ethyl 4-cyano-5-ethyl-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]phenyl]thiophene-2-carboxylate

C25H26N2O4S2 — CID 58873103

IUPACethyl 4-cyano-5-ethyl-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]phenyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(CC)c(C#N)c1-c1ccc(-c2sccc2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H26N2O4S2/c1-6-19-17(14-26)20(22(33-19)23(28)30-7-2)15-8-10-16(11-9-15)21-18(12-13-32-21)27-24(29)31-25(3,4)5/h8-13H,6-7H2,1-5H3,(H,27,29)
InChIKeyLQVFUIJTRIKTFO-UHFFFAOYSA-N
MW482.63 g/mol
LogP7.10
Rot. Bonds6

About ethyl 4-cyano-5-ethyl-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]phenyl]thiophene-2-carboxylate

ethyl 4-cyano-5-ethyl-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]phenyl]thiophene-2-carboxylate (PubChem CID 58873103) has the molecular formula C25H26N2O4S2 and a molecular weight of 482.63 g/mol. Its IUPAC name is ethyl 4-cyano-5-ethyl-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]phenyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-5-ethyl-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]phenyl]thiophene-2-carboxylate
PubChem CID58873103
Molecular FormulaC25H26N2O4S2
Molecular Weight482.63 g/mol
Exact Mass482.13
IUPAC Nameethyl 4-cyano-5-ethyl-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]phenyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(CC)c(C#N)c1-c1ccc(-c2sccc2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H26N2O4S2/c1-6-19-17(14-26)20(22(33-19)23(28)30-7-2)15-8-10-16(11-9-15)21-18(12-13-32-21)27-24(29)31-25(3,4)5/h8-13H,6-7H2,1-5H3,(H,27,29)
InChIKeyLQVFUIJTRIKTFO-UHFFFAOYSA-N
XLogP7.10
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.63
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-cyano-5-ethyl-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]phenyl]thiophene-2-carboxylate with MolForge

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Related Compounds

ethyl 4-cyano-3-[4-(5-cyanothiophen-2-yl)phenyl]-5-ethylthiophene-2-carboxylate
CID 58873139
ethyl 5-amino-4-cyano-3-phenylthiophene-2-carboxylate
CID 4290243
ethane;ethyl 4-cyano-3-(4-methylphenyl)-5-methylsulfinylthiophene-2-carboxylate
CID 143082047
ethyl 4-cyano-3-[4-(3-cyanothiophen-2-yl)phenyl]-5-iodo-1H-pyrrole-2-carboxylate
CID 69018954
ethyl (Z)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]prop-2-enoate
CID 165145828
tert-butyl N-(4-ethyl-5-phenylthiophen-3-yl)carbamate
CID 114749441
ethyl 4-cyano-3-[4-(methanesulfonamido)phenyl]-5-methylsulfanylthiophene-2-carboxylate
CID 68524429
ethyl 3-amino-5-tert-butyl-4-cyanothiophene-2-carboxylate
CID 100766853
ethyl 3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxylate
CID 23775054
ethyl 5-[(2R)-butan-2-yl]sulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylate
CID 7032892
ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carboxylate
CID 53393346
ethyl 1,4-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dioxoquinoxaline-6-carboxylate
CID 156537612

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-5-ethyl-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]phenyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-5-ethyl-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]phenyl]thiophene-2-carboxylate (CID 58873103) is ethyl 4-cyano-5-ethyl-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]phenyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-5-ethyl-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]phenyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-5-ethyl-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]phenyl]thiophene-2-carboxylate is CCOC(=O)c1sc(CC)c(C#N)c1-c1ccc(-c2sccc2NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of ethyl 4-cyano-5-ethyl-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]phenyl]thiophene-2-carboxylate?
The InChIKey is LQVFUIJTRIKTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4S2/c1-6-19-17(14-26)20(22(33-19)23(28)30-7-2)15-8-10-16(11-9-15)21-18(12-13-32-21)27-24(29)31-25(3,4)5/h8-13H,6-7H2,1-5H3,(H,27,29).
What are the key properties of ethyl 4-cyano-5-ethyl-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]phenyl]thiophene-2-carboxylate?
ethyl 4-cyano-5-ethyl-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]phenyl]thiophene-2-carboxylate has a molecular weight of 482.63 g/mol, XLogP of 7.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-5-ethyl-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]phenyl]thiophene-2-carboxylate is sourced from PubChem (CID 58873103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).