3-[2-[propan-2-yl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid

C17H19NO2S — CID 76904443

IUPAC3-[2-[propan-2-yl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid
SMILESCC(C)N(Cc1cccs1)c1ccccc1C=CC(=O)O
InChIInChI=1S/C17H19NO2S/c1-13(2)18(12-15-7-5-11-21-15)16-8-4-3-6-14(16)9-10-17(19)20/h3-11,13H,12H2,1-2H3,(H,19,20)
InChIKeyNXBRQDZEQMACKJ-UHFFFAOYSA-N
MW301.41 g/mol
LogP4.26
Rot. Bonds6

About 3-[2-[propan-2-yl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid

3-[2-[propan-2-yl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid (PubChem CID 76904443) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 3-[2-[propan-2-yl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[propan-2-yl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid
PubChem CID76904443
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name3-[2-[propan-2-yl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid
SMILESCC(C)N(Cc1cccs1)c1ccccc1C=CC(=O)O
InChIInChI=1S/C17H19NO2S/c1-13(2)18(12-15-7-5-11-21-15)16-8-4-3-6-14(16)9-10-17(19)20/h3-11,13H,12H2,1-2H3,(H,19,20)
InChIKeyNXBRQDZEQMACKJ-UHFFFAOYSA-N
XLogP4.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[propan-2-yl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[propan-2-yl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid (CID 76904443) is 3-[2-[propan-2-yl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[propan-2-yl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[propan-2-yl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid is CC(C)N(Cc1cccs1)c1ccccc1C=CC(=O)O.
What is the InChIKey of 3-[2-[propan-2-yl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is NXBRQDZEQMACKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-13(2)18(12-15-7-5-11-21-15)16-8-4-3-6-14(16)9-10-17(19)20/h3-11,13H,12H2,1-2H3,(H,19,20).
What are the key properties of 3-[2-[propan-2-yl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid?
3-[2-[propan-2-yl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 301.41 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[propan-2-yl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76904443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).