methyl 4-cyano-3-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]thiophene-2-carboxylate

C28H30N2O4S — CID 21046564

IUPACmethyl 4-cyano-3-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1scc(C#N)c1NC(=O)c1ccc(Cc2cc3c(cc2C)C(C)(C)CCC3(C)C)o1
InChIInChI=1S/C28H30N2O4S/c1-16-11-20-21(28(4,5)10-9-27(20,2)3)13-17(16)12-19-7-8-22(34-19)25(31)30-23-18(14-29)15-35-24(23)26(32)33-6/h7-8,11,13,15H,9-10,12H2,1-6H3,(H,30,31)
InChIKeyPQEMWTDBXHPINB-UHFFFAOYSA-N
MW490.63 g/mol
LogP6.50
Rot. Bonds5

About methyl 4-cyano-3-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]thiophene-2-carboxylate

methyl 4-cyano-3-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]thiophene-2-carboxylate (PubChem CID 21046564) has the molecular formula C28H30N2O4S and a molecular weight of 490.63 g/mol. Its IUPAC name is methyl 4-cyano-3-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyano-3-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]thiophene-2-carboxylate
PubChem CID21046564
Molecular FormulaC28H30N2O4S
Molecular Weight490.63 g/mol
Exact Mass490.19
IUPAC Namemethyl 4-cyano-3-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1scc(C#N)c1NC(=O)c1ccc(Cc2cc3c(cc2C)C(C)(C)CCC3(C)C)o1
InChIInChI=1S/C28H30N2O4S/c1-16-11-20-21(28(4,5)10-9-27(20,2)3)13-17(16)12-19-7-8-22(34-19)25(31)30-23-18(14-29)15-35-24(23)26(32)33-6/h7-8,11,13,15H,9-10,12H2,1-6H3,(H,30,31)
InChIKeyPQEMWTDBXHPINB-UHFFFAOYSA-N
XLogP6.50
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-cyano-3-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]thiophene-2-carboxylate with MolForge

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Related Compounds

N-(2-cyano-4,5-dimethoxyphenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047296
N-(3,5-dimethoxy-2,6-dinitrophenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047595
methyl 3-hydroperoxy-4,5-dimethoxy-2-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]benzoate
CID 21046556
[3-hydroxy-2-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]phenyl] 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxylate
CID 21045565
methyl 5-[4-(2-methylpropyl)phenyl]-3-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]thiophene-2-carboxylate
CID 21046557
N-(4,6-dimethoxypyrimidin-2-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047840
N-(2,4-dichloro-6-methylphenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047138
N-(2-hydroxy-3,5-dimethylphenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047410
N-(4-methoxy-6-methylpyrimidin-2-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21048002
N-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047206
N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21048006
N-(4-morpholin-4-ylphenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21048047

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-3-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 4-cyano-3-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]thiophene-2-carboxylate (CID 21046564) is methyl 4-cyano-3-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-cyano-3-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-cyano-3-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]thiophene-2-carboxylate is COC(=O)c1scc(C#N)c1NC(=O)c1ccc(Cc2cc3c(cc2C)C(C)(C)CCC3(C)C)o1.
What is the InChIKey of methyl 4-cyano-3-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]thiophene-2-carboxylate?
The InChIKey is PQEMWTDBXHPINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4S/c1-16-11-20-21(28(4,5)10-9-27(20,2)3)13-17(16)12-19-7-8-22(34-19)25(31)30-23-18(14-29)15-35-24(23)26(32)33-6/h7-8,11,13,15H,9-10,12H2,1-6H3,(H,30,31).
What are the key properties of methyl 4-cyano-3-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]thiophene-2-carboxylate?
methyl 4-cyano-3-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]thiophene-2-carboxylate has a molecular weight of 490.63 g/mol, XLogP of 6.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-3-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 21046564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).