diethyl 3,4-bis[[2-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]methyl]thieno[2,3-b]thiophene-2,5-dicarboxylate

C50H48N4O10S2 — CID 132509840

IUPACdiethyl 3,4-bis[[2-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]methyl]thieno[2,3-b]thiophene-2,5-dicarboxylate
SMILESCCOC(=O)c1sc2sc(C(=O)OCC)c(COc3ccccc3C3C(C#N)=C(N)OC4=C3C(=O)CC(C)(C)C4)c2c1COc1ccccc1C1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C50H48N4O10S2/c1-7-59-46(57)42-29(23-61-33-15-11-9-13-25(33)37-27(21-51)44(53)63-35-19-49(3,4)17-31(55)40(35)37)39-30(43(47(58)60-8-2)66-48(39)65-42)24-62-34-16-12-10-14-26(34)38-28(22-52)45(54)64-36-20-50(5,6)18-32(56)41(36)38/h9-16,37-38H,7-8,17-20,23-24,53-54H2,1-6H3
InChIKeyMSFHKQDQMCEKRY-UHFFFAOYSA-N
MW929.09 g/mol
LogP9.38
Rot. Bonds12

About diethyl 3,4-bis[[2-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]methyl]thieno[2,3-b]thiophene-2,5-dicarboxylate

diethyl 3,4-bis[[2-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]methyl]thieno[2,3-b]thiophene-2,5-dicarboxylate (PubChem CID 132509840) has the molecular formula C50H48N4O10S2 and a molecular weight of 929.09 g/mol. Its IUPAC name is diethyl 3,4-bis[[2-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]methyl]thieno[2,3-b]thiophene-2,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 3,4-bis[[2-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]methyl]thieno[2,3-b]thiophene-2,5-dicarboxylate
PubChem CID132509840
Molecular FormulaC50H48N4O10S2
Molecular Weight929.09 g/mol
Exact Mass928.28
IUPAC Namediethyl 3,4-bis[[2-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]methyl]thieno[2,3-b]thiophene-2,5-dicarboxylate
SMILESCCOC(=O)c1sc2sc(C(=O)OCC)c(COc3ccccc3C3C(C#N)=C(N)OC4=C3C(=O)CC(C)(C)C4)c2c1COc1ccccc1C1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C50H48N4O10S2/c1-7-59-46(57)42-29(23-61-33-15-11-9-13-25(33)37-27(21-51)44(53)63-35-19-49(3,4)17-31(55)40(35)37)39-30(43(47(58)60-8-2)66-48(39)65-42)24-62-34-16-12-10-14-26(34)38-28(22-52)45(54)64-36-20-50(5,6)18-32(56)41(36)38/h9-16,37-38H,7-8,17-20,23-24,53-54H2,1-6H3
InChIKeyMSFHKQDQMCEKRY-UHFFFAOYSA-N
XLogP9.38
TPSA223.28 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.09
LogP ≤ 59.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze diethyl 3,4-bis[[2-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]methyl]thieno[2,3-b]thiophene-2,5-dicarboxylate with MolForge

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Related Compounds

(4S)-2-amino-4-[2-(cyanomethoxy)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 41005899
(4R)-2-amino-7,7-dimethyl-5-oxo-4-(2-prop-2-enoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 7259144
[2-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl] 2-chlorobenzoate
CID 92848222
ethyl (4R)-2-amino-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 2297819
2-[2-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(2,3-dichlorophenyl)acetamide
CID 3960649
2-amino-4-[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3928716
2-amino-4-[4-[(2-chlorophenoxy)methyl]-5-ethylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 4623336
methyl (4R)-2-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 40803460
2-amino-7,7-dimethyl-5-oxo-4-(4-phenylmethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3817237
2-amino-4-(2-bromo-4,5-diethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 5154289
(4R)-2-amino-7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2180497
(4R)-2-amino-7,7-dimethyl-5-oxo-4-(2-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1017102

Frequently Asked Questions

What is the IUPAC name of diethyl 3,4-bis[[2-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]methyl]thieno[2,3-b]thiophene-2,5-dicarboxylate?
The IUPAC name of diethyl 3,4-bis[[2-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]methyl]thieno[2,3-b]thiophene-2,5-dicarboxylate (CID 132509840) is diethyl 3,4-bis[[2-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]methyl]thieno[2,3-b]thiophene-2,5-dicarboxylate.
What is the SMILES notation for diethyl 3,4-bis[[2-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]methyl]thieno[2,3-b]thiophene-2,5-dicarboxylate?
The canonical SMILES for diethyl 3,4-bis[[2-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]methyl]thieno[2,3-b]thiophene-2,5-dicarboxylate is CCOC(=O)c1sc2sc(C(=O)OCC)c(COc3ccccc3C3C(C#N)=C(N)OC4=C3C(=O)CC(C)(C)C4)c2c1COc1ccccc1C1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of diethyl 3,4-bis[[2-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]methyl]thieno[2,3-b]thiophene-2,5-dicarboxylate?
The InChIKey is MSFHKQDQMCEKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H48N4O10S2/c1-7-59-46(57)42-29(23-61-33-15-11-9-13-25(33)37-27(21-51)44(53)63-35-19-49(3,4)17-31(55)40(35)37)39-30(43(47(58)60-8-2)66-48(39)65-42)24-62-34-16-12-10-14-26(34)38-28(22-52)45(54)64-36-20-50(5,6)18-32(56)41(36)38/h9-16,37-38H,7-8,17-20,23-24,53-54H2,1-6H3.
What are the key properties of diethyl 3,4-bis[[2-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]methyl]thieno[2,3-b]thiophene-2,5-dicarboxylate?
diethyl 3,4-bis[[2-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]methyl]thieno[2,3-b]thiophene-2,5-dicarboxylate has a molecular weight of 929.09 g/mol, XLogP of 9.38, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3,4-bis[[2-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]methyl]thieno[2,3-b]thiophene-2,5-dicarboxylate is sourced from PubChem (CID 132509840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).