ethyl 5-acetyl-2-[(7-methoxy-2,3-dihydro-1H-indene-1-carbonyl)amino]-4-methylthiophene-3-carboxylate

C21H23NO5S — CID 167944751

IUPACethyl 5-acetyl-2-[(7-methoxy-2,3-dihydro-1H-indene-1-carbonyl)amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2CCc3cccc(OC)c32)sc(C(C)=O)c1C
InChIInChI=1S/C21H23NO5S/c1-5-27-21(25)16-11(2)18(12(3)23)28-20(16)22-19(24)14-10-9-13-7-6-8-15(26-4)17(13)14/h6-8,14H,5,9-10H2,1-4H3,(H,22,24)
InChIKeyVBFQSTSSMHNVDB-UHFFFAOYSA-N
MW401.48 g/mol
LogP4.11
Rot. Bonds6

About ethyl 5-acetyl-2-[(7-methoxy-2,3-dihydro-1H-indene-1-carbonyl)amino]-4-methylthiophene-3-carboxylate

ethyl 5-acetyl-2-[(7-methoxy-2,3-dihydro-1H-indene-1-carbonyl)amino]-4-methylthiophene-3-carboxylate (PubChem CID 167944751) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[(7-methoxy-2,3-dihydro-1H-indene-1-carbonyl)amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[(7-methoxy-2,3-dihydro-1H-indene-1-carbonyl)amino]-4-methylthiophene-3-carboxylate
PubChem CID167944751
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Nameethyl 5-acetyl-2-[(7-methoxy-2,3-dihydro-1H-indene-1-carbonyl)amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2CCc3cccc(OC)c32)sc(C(C)=O)c1C
InChIInChI=1S/C21H23NO5S/c1-5-27-21(25)16-11(2)18(12(3)23)28-20(16)22-19(24)14-10-9-13-7-6-8-15(26-4)17(13)14/h6-8,14H,5,9-10H2,1-4H3,(H,22,24)
InChIKeyVBFQSTSSMHNVDB-UHFFFAOYSA-N
XLogP4.11
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-acetyl-2-[(7-methoxy-2,3-dihydro-1H-indene-1-carbonyl)amino]-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 5-acetyl-2-[[(2R)-2-(2-methoxyphenoxy)propanoyl]amino]-4-methylthiophene-3-carboxylate
CID 1330443
ethyl 2-(cyclopropanecarbonylamino)-5-[(2-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1092221
ethyl 5-acetyl-2-(cyclohexanecarbonylamino)-4-methylthiophene-3-carboxylate
CID 706257
ethyl 5-acetyl-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 3968528
ethyl 2-[(2,6-dimethoxybenzoyl)amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 28693937
ethyl 5-acetyl-2-[[4-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 3496164
4-O-ethyl 2-O-methyl 5-[(2-methoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 23935099
ethyl 5-acetyl-4-methyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate
CID 4863579
ethyl 5-acetyl-2-[[5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 17252932
ethyl 5-acetyl-4-methyl-2-[(4-methylphenyl)carbamoylamino]thiophene-3-carboxylate
CID 19165568
ethyl 5-acetyl-2-[(5-bromothiophene-2-carbonyl)amino]-4-methylthiophene-3-carboxylate
CID 2971519
ethyl 5-acetyl-4-methyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 1376783

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[(7-methoxy-2,3-dihydro-1H-indene-1-carbonyl)amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[(7-methoxy-2,3-dihydro-1H-indene-1-carbonyl)amino]-4-methylthiophene-3-carboxylate (CID 167944751) is ethyl 5-acetyl-2-[(7-methoxy-2,3-dihydro-1H-indene-1-carbonyl)amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[(7-methoxy-2,3-dihydro-1H-indene-1-carbonyl)amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[(7-methoxy-2,3-dihydro-1H-indene-1-carbonyl)amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C2CCc3cccc(OC)c32)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-2-[(7-methoxy-2,3-dihydro-1H-indene-1-carbonyl)amino]-4-methylthiophene-3-carboxylate?
The InChIKey is VBFQSTSSMHNVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-5-27-21(25)16-11(2)18(12(3)23)28-20(16)22-19(24)14-10-9-13-7-6-8-15(26-4)17(13)14/h6-8,14H,5,9-10H2,1-4H3,(H,22,24).
What are the key properties of ethyl 5-acetyl-2-[(7-methoxy-2,3-dihydro-1H-indene-1-carbonyl)amino]-4-methylthiophene-3-carboxylate?
ethyl 5-acetyl-2-[(7-methoxy-2,3-dihydro-1H-indene-1-carbonyl)amino]-4-methylthiophene-3-carboxylate has a molecular weight of 401.48 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-[(7-methoxy-2,3-dihydro-1H-indene-1-carbonyl)amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 167944751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).