3,4-dihydroxy-2-N,5-N-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophene-2,5-dicarboxamide

C46H40N4O8S — CID 134218819

IUPAC3,4-dihydroxy-2-N,5-N-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophene-2,5-dicarboxamide
SMILESCOc1ccc(N(c2ccc(NC(=O)c3sc(C(=O)Nc4ccc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc4)c(O)c3O)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C46H40N4O8S/c1-55-37-21-13-33(14-22-37)49(34-15-23-38(56-2)24-16-34)31-9-5-29(6-10-31)47-45(53)43-41(51)42(52)44(59-43)46(54)48-30-7-11-32(12-8-30)50(35-17-25-39(57-3)26-18-35)36-19-27-40(58-4)28-20-36/h5-28,51-52H,1-4H3,(H,47,53)(H,48,54)
InChIKeyVPKZVXKAWVCDEC-UHFFFAOYSA-N
MW808.91 g/mol
LogP10.64
Rot. Bonds14

About 3,4-dihydroxy-2-N,5-N-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophene-2,5-dicarboxamide

3,4-dihydroxy-2-N,5-N-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophene-2,5-dicarboxamide (PubChem CID 134218819) has the molecular formula C46H40N4O8S and a molecular weight of 808.91 g/mol. Its IUPAC name is 3,4-dihydroxy-2-N,5-N-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophene-2,5-dicarboxamide.

Molecular Properties

Compound Name3,4-dihydroxy-2-N,5-N-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophene-2,5-dicarboxamide
PubChem CID134218819
Molecular FormulaC46H40N4O8S
Molecular Weight808.91 g/mol
Exact Mass808.26
IUPAC Name3,4-dihydroxy-2-N,5-N-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophene-2,5-dicarboxamide
SMILESCOc1ccc(N(c2ccc(NC(=O)c3sc(C(=O)Nc4ccc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc4)c(O)c3O)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C46H40N4O8S/c1-55-37-21-13-33(14-22-37)49(34-15-23-38(56-2)24-16-34)31-9-5-29(6-10-31)47-45(53)43-41(51)42(52)44(59-43)46(54)48-30-7-11-32(12-8-30)50(35-17-25-39(57-3)26-18-35)36-19-27-40(58-4)28-20-36/h5-28,51-52H,1-4H3,(H,47,53)(H,48,54)
InChIKeyVPKZVXKAWVCDEC-UHFFFAOYSA-N
XLogP10.64
TPSA142.06 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.91
LogP ≤ 510.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]oxamide
CID 134218618
3-hydroxy-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 86129650
4-(diethylamino)-N-(4-methoxyphenyl)benzamide
CID 23965088
4-(dimethylamino)-N-(4-methoxyphenyl)benzamide
CID 867710
1-[4-(diethylamino)phenyl]-3-(4-methoxyphenyl)urea
CID 108866363
N-[4-[acetyl(methyl)amino]phenyl]-4-methoxybenzamide
CID 730548
1,3-bis(4-methoxyphenyl)urea
CID 139045428
3-N,3-N-diethyl-1-N-(4-methoxyphenyl)benzene-1,3-dicarboxamide
CID 109055871
2,3,5,6-tetrafluoro-1-N,4-N-bis(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 1014494
1-[(4-methoxyphenyl)carbamoyl]-1,3-bis(4-methylphenyl)urea
CID 102245871
3,5-dibromo-N-(4-methoxyphenyl)benzamide
CID 114023535
methyl 4-[(4-methoxyphenyl)carbamoyl]benzoate
CID 7733773

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-2-N,5-N-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophene-2,5-dicarboxamide?
The IUPAC name of 3,4-dihydroxy-2-N,5-N-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophene-2,5-dicarboxamide (CID 134218819) is 3,4-dihydroxy-2-N,5-N-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophene-2,5-dicarboxamide.
What is the SMILES notation for 3,4-dihydroxy-2-N,5-N-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophene-2,5-dicarboxamide?
The canonical SMILES for 3,4-dihydroxy-2-N,5-N-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophene-2,5-dicarboxamide is COc1ccc(N(c2ccc(NC(=O)c3sc(C(=O)Nc4ccc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc4)c(O)c3O)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 3,4-dihydroxy-2-N,5-N-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophene-2,5-dicarboxamide?
The InChIKey is VPKZVXKAWVCDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40N4O8S/c1-55-37-21-13-33(14-22-37)49(34-15-23-38(56-2)24-16-34)31-9-5-29(6-10-31)47-45(53)43-41(51)42(52)44(59-43)46(54)48-30-7-11-32(12-8-30)50(35-17-25-39(57-3)26-18-35)36-19-27-40(58-4)28-20-36/h5-28,51-52H,1-4H3,(H,47,53)(H,48,54).
What are the key properties of 3,4-dihydroxy-2-N,5-N-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophene-2,5-dicarboxamide?
3,4-dihydroxy-2-N,5-N-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophene-2,5-dicarboxamide has a molecular weight of 808.91 g/mol, XLogP of 10.64, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-2-N,5-N-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophene-2,5-dicarboxamide is sourced from PubChem (CID 134218819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).