methyl 3-amino-4-(1H-indol-5-yl)-5-phenylthiophene-2-carboxylate

C20H16N2O2S — CID 67265010

IUPACmethyl 3-amino-4-(1H-indol-5-yl)-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)c(-c2ccc3[nH]ccc3c2)c1N
InChIInChI=1S/C20H16N2O2S/c1-24-20(23)19-17(21)16(18(25-19)12-5-3-2-4-6-12)14-7-8-15-13(11-14)9-10-22-15/h2-11,22H,21H2,1H3
InChIKeyBIJYOYANRHJBRX-UHFFFAOYSA-N
MW348.43 g/mol
LogP4.93
Rot. Bonds3

About methyl 3-amino-4-(1H-indol-5-yl)-5-phenylthiophene-2-carboxylate

methyl 3-amino-4-(1H-indol-5-yl)-5-phenylthiophene-2-carboxylate (PubChem CID 67265010) has the molecular formula C20H16N2O2S and a molecular weight of 348.43 g/mol. Its IUPAC name is methyl 3-amino-4-(1H-indol-5-yl)-5-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-(1H-indol-5-yl)-5-phenylthiophene-2-carboxylate
PubChem CID67265010
Molecular FormulaC20H16N2O2S
Molecular Weight348.43 g/mol
Exact Mass348.09
IUPAC Namemethyl 3-amino-4-(1H-indol-5-yl)-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)c(-c2ccc3[nH]ccc3c2)c1N
InChIInChI=1S/C20H16N2O2S/c1-24-20(23)19-17(21)16(18(25-19)12-5-3-2-4-6-12)14-7-8-15-13(11-14)9-10-22-15/h2-11,22H,21H2,1H3
InChIKeyBIJYOYANRHJBRX-UHFFFAOYSA-N
XLogP4.93
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-amino-4-(4-hydroxyphenyl)-5-phenylthiophene-2-carboxylate
CID 67265008
methyl 3-amino-4-ethyl-5-phenylthiophene-2-carboxylate
CID 61312784
methyl 3,4-dihydroxy-5-phenylthiophene-2-carboxylate
CID 54697154
3-(carboxymethoxy)-5-(1H-indol-5-yl)-4-methylthiophene-2-carboxylic acid
CID 68838365
methyl 1H-indole-5-carboxylate;pyridine
CID 175088239
methyl 3-amino-4-(3,4-dimethylphenyl)-5-methylthiophene-2-carboxylate
CID 83971383
methyl 3-amino-4-(4-methoxyphenyl)-5-methylthiophene-2-carboxylate
CID 83971393
methyl 3-amino-4-methyl-5-(3-methylphenyl)thiophene-2-carboxylate
CID 61313970
5-[2-(1H-indol-5-yl)phenyl]-1H-indole
CID 102414263
2-hydroxy-6-(1H-indol-5-yl)benzoic acid
CID 174341729
methyl 4-cyano-3-hydroxy-5-phenylthiophene-2-carboxylate
CID 82372049
5-(1H-indol-5-yl)-2,3,4-trimethoxybenzoic acid
CID 155912985

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(1H-indol-5-yl)-5-phenylthiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-4-(1H-indol-5-yl)-5-phenylthiophene-2-carboxylate (CID 67265010) is methyl 3-amino-4-(1H-indol-5-yl)-5-phenylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-(1H-indol-5-yl)-5-phenylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-(1H-indol-5-yl)-5-phenylthiophene-2-carboxylate is COC(=O)c1sc(-c2ccccc2)c(-c2ccc3[nH]ccc3c2)c1N.
What is the InChIKey of methyl 3-amino-4-(1H-indol-5-yl)-5-phenylthiophene-2-carboxylate?
The InChIKey is BIJYOYANRHJBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2S/c1-24-20(23)19-17(21)16(18(25-19)12-5-3-2-4-6-12)14-7-8-15-13(11-14)9-10-22-15/h2-11,22H,21H2,1H3.
What are the key properties of methyl 3-amino-4-(1H-indol-5-yl)-5-phenylthiophene-2-carboxylate?
methyl 3-amino-4-(1H-indol-5-yl)-5-phenylthiophene-2-carboxylate has a molecular weight of 348.43 g/mol, XLogP of 4.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(1H-indol-5-yl)-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 67265010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).