aminomethyl formate;(E)-3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-methoxy-5-thiophen-2-ylphenyl]-1-(4-methylphenyl)prop-2-en-1-one

C27H31NO7S — CID 142259455

IUPACaminomethyl formate;(E)-3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-methoxy-5-thiophen-2-ylphenyl]-1-(4-methylphenyl)prop-2-en-1-one
SMILESCOc1cc(OCC(CO)CO)c(-c2cccs2)cc1/C=C/C(=O)c1ccc(C)cc1.NCOC=O
InChIInChI=1S/C25H26O5S.C2H5NO2/c1-17-5-7-19(8-6-17)22(28)10-9-20-12-21(25-4-3-11-31-25)24(13-23(20)29-2)30-16-18(14-26)15-27;3-1-5-2-4/h3-13,18,26-27H,14-16H2,1-2H3;2H,1,3H2/b10-9+;
InChIKeyUEOGSDQSHSDMOZ-RRABGKBLSA-N
MW513.61 g/mol
LogP3.68
Rot. Bonds12

About aminomethyl formate;(E)-3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-methoxy-5-thiophen-2-ylphenyl]-1-(4-methylphenyl)prop-2-en-1-one

aminomethyl formate;(E)-3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-methoxy-5-thiophen-2-ylphenyl]-1-(4-methylphenyl)prop-2-en-1-one (PubChem CID 142259455) has the molecular formula C27H31NO7S and a molecular weight of 513.61 g/mol. Its IUPAC name is aminomethyl formate;(E)-3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-methoxy-5-thiophen-2-ylphenyl]-1-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Nameaminomethyl formate;(E)-3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-methoxy-5-thiophen-2-ylphenyl]-1-(4-methylphenyl)prop-2-en-1-one
PubChem CID142259455
Molecular FormulaC27H31NO7S
Molecular Weight513.61 g/mol
Exact Mass513.18
IUPAC Nameaminomethyl formate;(E)-3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-methoxy-5-thiophen-2-ylphenyl]-1-(4-methylphenyl)prop-2-en-1-one
SMILESCOc1cc(OCC(CO)CO)c(-c2cccs2)cc1/C=C/C(=O)c1ccc(C)cc1.NCOC=O
InChIInChI=1S/C25H26O5S.C2H5NO2/c1-17-5-7-19(8-6-17)22(28)10-9-20-12-21(25-4-3-11-31-25)24(13-23(20)29-2)30-16-18(14-26)15-27;3-1-5-2-4/h3-13,18,26-27H,14-16H2,1-2H3;2H,1,3H2/b10-9+;
InChIKeyUEOGSDQSHSDMOZ-RRABGKBLSA-N
XLogP3.68
TPSA128.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.61
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid
CID 10195432
4-[(E)-3-[2-(2-amino-2-oxoethoxy)-4-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid
CID 10127312
4-[(E)-3-[2-(cyclopropylmethoxy)-4-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid
CID 21041615
N-(2-aminoethyl)-4-[(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]-N-propylbenzenesulfonamide
CID 140513093
(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)-1-[4-[[(5-methyl-1,2-oxazol-3-yl)amino]methyl]phenyl]prop-2-en-1-one
CID 58857038
(E)-1-(4-aminosulfanylphenyl)-3-[4-methoxy-2-(pyridin-2-ylmethoxy)-5-thiophen-2-ylphenyl]prop-2-en-1-one
CID 58693604
5-[3-(3,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]-2,3-dimethoxybenzaldehyde
CID 72523989
5-[(E)-3-(3,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]-2,3-dimethoxybenzaldehyde
CID 59125674
(E)-1-(4-aminophenyl)-3-(2,4-dimethoxy-5-methylphenyl)prop-2-en-1-one
CID 18179134
3-(5-bromo-2-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 2880937
(E)-3-(2-hydroxy-3-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 44791583
(E)-1-(4-prop-2-enoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 59084049

Frequently Asked Questions

What is the IUPAC name of aminomethyl formate;(E)-3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-methoxy-5-thiophen-2-ylphenyl]-1-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of aminomethyl formate;(E)-3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-methoxy-5-thiophen-2-ylphenyl]-1-(4-methylphenyl)prop-2-en-1-one (CID 142259455) is aminomethyl formate;(E)-3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-methoxy-5-thiophen-2-ylphenyl]-1-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for aminomethyl formate;(E)-3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-methoxy-5-thiophen-2-ylphenyl]-1-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for aminomethyl formate;(E)-3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-methoxy-5-thiophen-2-ylphenyl]-1-(4-methylphenyl)prop-2-en-1-one is COc1cc(OCC(CO)CO)c(-c2cccs2)cc1/C=C/C(=O)c1ccc(C)cc1.NCOC=O.
What is the InChIKey of aminomethyl formate;(E)-3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-methoxy-5-thiophen-2-ylphenyl]-1-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is UEOGSDQSHSDMOZ-RRABGKBLSA-N. The full InChI is InChI=1S/C25H26O5S.C2H5NO2/c1-17-5-7-19(8-6-17)22(28)10-9-20-12-21(25-4-3-11-31-25)24(13-23(20)29-2)30-16-18(14-26)15-27;3-1-5-2-4/h3-13,18,26-27H,14-16H2,1-2H3;2H,1,3H2/b10-9+;.
What are the key properties of aminomethyl formate;(E)-3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-methoxy-5-thiophen-2-ylphenyl]-1-(4-methylphenyl)prop-2-en-1-one?
aminomethyl formate;(E)-3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-methoxy-5-thiophen-2-ylphenyl]-1-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 513.61 g/mol, XLogP of 3.68, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for aminomethyl formate;(E)-3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-methoxy-5-thiophen-2-ylphenyl]-1-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 142259455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).