ethyl 5-(3-acetamido-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)thiophene-2-carboxylate

C25H27NO7S — CID 141187800

IUPACethyl 5-(3-acetamido-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1cc(-c2cc(OC)c(OC)c(OC)c2)c(-c2ccc(OC)c(NC(C)=O)c2)s1
InChIInChI=1S/C25H27NO7S/c1-7-33-25(28)22-13-17(16-11-20(30-4)23(32-6)21(12-16)31-5)24(34-22)15-8-9-19(29-3)18(10-15)26-14(2)27/h8-13H,7H2,1-6H3,(H,26,27)
InChIKeySXBDCJMYBKNXKZ-UHFFFAOYSA-N
MW485.56 g/mol
LogP5.25
Rot. Bonds9

About ethyl 5-(3-acetamido-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)thiophene-2-carboxylate

ethyl 5-(3-acetamido-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)thiophene-2-carboxylate (PubChem CID 141187800) has the molecular formula C25H27NO7S and a molecular weight of 485.56 g/mol. Its IUPAC name is ethyl 5-(3-acetamido-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-acetamido-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)thiophene-2-carboxylate
PubChem CID141187800
Molecular FormulaC25H27NO7S
Molecular Weight485.56 g/mol
Exact Mass485.15
IUPAC Nameethyl 5-(3-acetamido-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1cc(-c2cc(OC)c(OC)c(OC)c2)c(-c2ccc(OC)c(NC(C)=O)c2)s1
InChIInChI=1S/C25H27NO7S/c1-7-33-25(28)22-13-17(16-11-20(30-4)23(32-6)21(12-16)31-5)24(34-22)15-8-9-19(29-3)18(10-15)26-14(2)27/h8-13H,7H2,1-6H3,(H,26,27)
InChIKeySXBDCJMYBKNXKZ-UHFFFAOYSA-N
XLogP5.25
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.56
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)thiophen-2-yl]phenyl]acetamide
CID 141187798
3-amino-3-hydroxy-N-[2-methoxy-5-[4-(3,4,5-trimethoxyphenyl)-1,2-thiazol-5-yl]phenyl]propanamide
CID 66744969
5-(4-methoxy-3-phenylmethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)thiophene-2-carboxylic acid
CID 127038043
ethyl 2-hydroxy-4-(3,4,5-trimethoxyphenyl)benzoate
CID 51042654
ethyl 5-(4-fluorophenyl)-4-phenylthiophene-2-carboxylate
CID 131954949
N-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl]acetamide
CID 59430003
2-methoxyethyl N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]carbamate
CID 59430320
ethyl 2-[(3,4,5-trimethoxybenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 155176323
2-amino-3-hydroxy-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]phenyl]butanamide
CID 76570054
ethyl 4,5,6,7-tetrakis(4-methylphenyl)-1-benzothiophene-2-carboxylate
CID 11124615
CID 87134307
CID 87134307
ethyl 2-[[2-(5-acetamido-2-methoxyanilino)acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 24583306

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-acetamido-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)thiophene-2-carboxylate?
The IUPAC name of ethyl 5-(3-acetamido-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)thiophene-2-carboxylate (CID 141187800) is ethyl 5-(3-acetamido-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-(3-acetamido-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-(3-acetamido-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)thiophene-2-carboxylate is CCOC(=O)c1cc(-c2cc(OC)c(OC)c(OC)c2)c(-c2ccc(OC)c(NC(C)=O)c2)s1.
What is the InChIKey of ethyl 5-(3-acetamido-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)thiophene-2-carboxylate?
The InChIKey is SXBDCJMYBKNXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO7S/c1-7-33-25(28)22-13-17(16-11-20(30-4)23(32-6)21(12-16)31-5)24(34-22)15-8-9-19(29-3)18(10-15)26-14(2)27/h8-13H,7H2,1-6H3,(H,26,27).
What are the key properties of ethyl 5-(3-acetamido-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)thiophene-2-carboxylate?
ethyl 5-(3-acetamido-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)thiophene-2-carboxylate has a molecular weight of 485.56 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-acetamido-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)thiophene-2-carboxylate is sourced from PubChem (CID 141187800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).