ethyl 2-[[2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C29H29NO7S — CID 20999821

IUPACethyl 2-[[2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2c(-c3ccc(OC)cc3)oc3cc(C)c(C)cc3c2=O)sc(C)c1C
InChIInChI=1S/C29H29NO7S/c1-7-35-29(33)24-17(4)18(5)38-28(24)30-23(31)14-36-27-25(32)21-12-15(2)16(3)13-22(21)37-26(27)19-8-10-20(34-6)11-9-19/h8-13H,7,14H2,1-6H3,(H,30,31)
InChIKeyNCSKYMOAKDQEBL-UHFFFAOYSA-N
MW535.62 g/mol
LogP5.96
Rot. Bonds8

About ethyl 2-[[2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 20999821) has the molecular formula C29H29NO7S and a molecular weight of 535.62 g/mol. Its IUPAC name is ethyl 2-[[2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID20999821
Molecular FormulaC29H29NO7S
Molecular Weight535.62 g/mol
Exact Mass535.17
IUPAC Nameethyl 2-[[2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2c(-c3ccc(OC)cc3)oc3cc(C)c(C)cc3c2=O)sc(C)c1C
InChIInChI=1S/C29H29NO7S/c1-7-35-29(33)24-17(4)18(5)38-28(24)30-23(31)14-36-27-25(32)21-12-15(2)16(3)13-22(21)37-26(27)19-8-10-20(34-6)11-9-19/h8-13H,7,14H2,1-6H3,(H,30,31)
InChIKeyNCSKYMOAKDQEBL-UHFFFAOYSA-N
XLogP5.96
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.62
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetic acid
CID 7742761
2-[6-chloro-2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(4-methoxyphenyl)acetamide
CID 21001390
2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[2-(trifluoromethyl)phenyl]acetamide
CID 20999802
N-(3,5-dichlorophenyl)-2-[6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetamide
CID 20999510
ethyl 4,5-dimethyl-2-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-3-carboxylate
CID 5071821
ethyl 4-[[2-[6-chloro-2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl]oxyacetyl]amino]benzoate
CID 21001206
ethyl 2-[[2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 23852793
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetamide
CID 20999810
ethyl 2-[[2-(2,4-dimethoxybenzoyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2504635
ethyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 28692626
2-[6-chloro-2-(4-chlorophenyl)-4-oxochromen-3-yl]oxy-N-(4-methoxyphenyl)acetamide
CID 21000470
ethyl 4,5-dimethyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylate
CID 1304537

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 20999821) is ethyl 2-[[2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COc2c(-c3ccc(OC)cc3)oc3cc(C)c(C)cc3c2=O)sc(C)c1C.
What is the InChIKey of ethyl 2-[[2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is NCSKYMOAKDQEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO7S/c1-7-35-29(33)24-17(4)18(5)38-28(24)30-23(31)14-36-27-25(32)21-12-15(2)16(3)13-22(21)37-26(27)19-8-10-20(34-6)11-9-19/h8-13H,7,14H2,1-6H3,(H,30,31).
What are the key properties of ethyl 2-[[2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 535.62 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 20999821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).