methyl 3-amino-4-(4-hydroxyphenyl)-5-phenylthiophene-2-carboxylate

C18H15NO3S — CID 67265008

IUPACmethyl 3-amino-4-(4-hydroxyphenyl)-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)c(-c2ccc(O)cc2)c1N
InChIInChI=1S/C18H15NO3S/c1-22-18(21)17-15(19)14(11-7-9-13(20)10-8-11)16(23-17)12-5-3-2-4-6-12/h2-10,20H,19H2,1H3
InChIKeyLMGVZZLHINAMNO-UHFFFAOYSA-N
MW325.39 g/mol
LogP4.16
Rot. Bonds3

About methyl 3-amino-4-(4-hydroxyphenyl)-5-phenylthiophene-2-carboxylate

methyl 3-amino-4-(4-hydroxyphenyl)-5-phenylthiophene-2-carboxylate (PubChem CID 67265008) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is methyl 3-amino-4-(4-hydroxyphenyl)-5-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-(4-hydroxyphenyl)-5-phenylthiophene-2-carboxylate
PubChem CID67265008
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC Namemethyl 3-amino-4-(4-hydroxyphenyl)-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)c(-c2ccc(O)cc2)c1N
InChIInChI=1S/C18H15NO3S/c1-22-18(21)17-15(19)14(11-7-9-13(20)10-8-11)16(23-17)12-5-3-2-4-6-12/h2-10,20H,19H2,1H3
InChIKeyLMGVZZLHINAMNO-UHFFFAOYSA-N
XLogP4.16
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-amino-4-(1H-indol-5-yl)-5-phenylthiophene-2-carboxylate
CID 67265010
methyl 3,4-dihydroxy-5-phenylthiophene-2-carboxylate
CID 54697154
methyl 3-amino-4-ethyl-5-phenylthiophene-2-carboxylate
CID 61312784
methyl 4-cyano-3-hydroxy-5-phenylthiophene-2-carboxylate
CID 82372049
methyl 3-amino-4-(4-methoxyphenyl)-5-methylthiophene-2-carboxylate
CID 83971393
ethyl 3-amino-5-methoxy-4-phenylthiophene-2-carboxylate
CID 19064926
dimethyl 2-(4-hydroxyphenyl)-5-phenyl-1H-pyrrole-3,4-dicarboxylate
CID 101222068
methyl 3-amino-4-methyl-5-(4-propan-2-ylphenyl)thiophene-2-carboxylate
CID 63398957
methyl 3-amino-4-methyl-5-(3-methylphenyl)thiophene-2-carboxylate
CID 61313970
methyl 4-(2-oxo-5-phenyl-1,3-dithiol-4-yl)benzoate
CID 86696092
carbonic acid;2,3,4,5-tetraphenylthiophene
CID 23188696
ethyl 3-amino-5-phenyl-4-propan-2-ylthiophene-2-carboxylate
CID 63399043

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(4-hydroxyphenyl)-5-phenylthiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-4-(4-hydroxyphenyl)-5-phenylthiophene-2-carboxylate (CID 67265008) is methyl 3-amino-4-(4-hydroxyphenyl)-5-phenylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-(4-hydroxyphenyl)-5-phenylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-(4-hydroxyphenyl)-5-phenylthiophene-2-carboxylate is COC(=O)c1sc(-c2ccccc2)c(-c2ccc(O)cc2)c1N.
What is the InChIKey of methyl 3-amino-4-(4-hydroxyphenyl)-5-phenylthiophene-2-carboxylate?
The InChIKey is LMGVZZLHINAMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3S/c1-22-18(21)17-15(19)14(11-7-9-13(20)10-8-11)16(23-17)12-5-3-2-4-6-12/h2-10,20H,19H2,1H3.
What are the key properties of methyl 3-amino-4-(4-hydroxyphenyl)-5-phenylthiophene-2-carboxylate?
methyl 3-amino-4-(4-hydroxyphenyl)-5-phenylthiophene-2-carboxylate has a molecular weight of 325.39 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(4-hydroxyphenyl)-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 67265008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).