methyl 3-[(4-cyanothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoate

C14H14N2O2S2 — CID 79614184

IUPACmethyl 3-[(4-cyanothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NCc1cc(C#N)cs1)c1cccs1
InChIInChI=1S/C14H14N2O2S2/c1-18-14(17)6-12(13-3-2-4-19-13)16-8-11-5-10(7-15)9-20-11/h2-5,9,12,16H,6,8H2,1H3
InChIKeyHYNFOANFWDVKEF-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.08
Rot. Bonds6

About methyl 3-[(4-cyanothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoate

methyl 3-[(4-cyanothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoate (PubChem CID 79614184) has the molecular formula C14H14N2O2S2 and a molecular weight of 306.41 g/mol. Its IUPAC name is methyl 3-[(4-cyanothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(4-cyanothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoate
PubChem CID79614184
Molecular FormulaC14H14N2O2S2
Molecular Weight306.41 g/mol
Exact Mass306.05
IUPAC Namemethyl 3-[(4-cyanothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NCc1cc(C#N)cs1)c1cccs1
InChIInChI=1S/C14H14N2O2S2/c1-18-14(17)6-12(13-3-2-4-19-13)16-8-11-5-10(7-15)9-20-11/h2-5,9,12,16H,6,8H2,1H3
InChIKeyHYNFOANFWDVKEF-UHFFFAOYSA-N
XLogP3.08
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[(2-cyanophenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 104696216
methyl 3-[(2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43724977
methyl 3-[(3,4-dimethylphenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43787009
methyl 3-[(2-methyl-1,3-thiazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate
CID 43725034
methyl (3S)-3-[[2-(4-cyanophenoxy)acetyl]amino]-3-thiophen-2-ylpropanoate
CID 94175254
methyl 3-[[2-(4-cyanophenoxy)acetyl]amino]-3-thiophen-2-ylpropanoate
CID 47019236
methyl (3R)-3-[[2-(4-cyanophenoxy)acetyl]amino]-3-thiophen-2-ylpropanoate
CID 94175255
methyl 3-[(2-methoxyphenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43724941
methyl 3-[(2-bromophenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43724993
methyl 3-(cyclopropylmethylamino)-3-thiophen-2-ylpropanoate
CID 43725040
5-[(1-phenylpropylamino)methyl]thiophene-3-carbonitrile
CID 79553082
methyl 3-[(2-hydroxy-3-methylphenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 115951352

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-cyanothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-[(4-cyanothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoate (CID 79614184) is methyl 3-[(4-cyanothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-[(4-cyanothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-[(4-cyanothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoate is COC(=O)CC(NCc1cc(C#N)cs1)c1cccs1.
What is the InChIKey of methyl 3-[(4-cyanothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoate?
The InChIKey is HYNFOANFWDVKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S2/c1-18-14(17)6-12(13-3-2-4-19-13)16-8-11-5-10(7-15)9-20-11/h2-5,9,12,16H,6,8H2,1H3.
What are the key properties of methyl 3-[(4-cyanothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoate?
methyl 3-[(4-cyanothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoate has a molecular weight of 306.41 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-cyanothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 79614184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).