3-[(5-cyanothiophen-3-yl)methylamino]-4-propan-2-yloxybenzoic acid

C16H16N2O3S — CID 167965573

IUPAC3-[(5-cyanothiophen-3-yl)methylamino]-4-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1ccc(C(=O)O)cc1NCc1csc(C#N)c1
InChIInChI=1S/C16H16N2O3S/c1-10(2)21-15-4-3-12(16(19)20)6-14(15)18-8-11-5-13(7-17)22-9-11/h3-6,9-10,18H,8H2,1-2H3,(H,19,20)
InChIKeyVXEOVOMRUSUUGK-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.72
Rot. Bonds6

About 3-[(5-cyanothiophen-3-yl)methylamino]-4-propan-2-yloxybenzoic acid

3-[(5-cyanothiophen-3-yl)methylamino]-4-propan-2-yloxybenzoic acid (PubChem CID 167965573) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 3-[(5-cyanothiophen-3-yl)methylamino]-4-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name3-[(5-cyanothiophen-3-yl)methylamino]-4-propan-2-yloxybenzoic acid
PubChem CID167965573
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name3-[(5-cyanothiophen-3-yl)methylamino]-4-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1ccc(C(=O)O)cc1NCc1csc(C#N)c1
InChIInChI=1S/C16H16N2O3S/c1-10(2)21-15-4-3-12(16(19)20)6-14(15)18-8-11-5-13(7-17)22-9-11/h3-6,9-10,18H,8H2,1-2H3,(H,19,20)
InChIKeyVXEOVOMRUSUUGK-UHFFFAOYSA-N
XLogP3.72
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyanothiophen-3-yl)methylamino]-4-propan-2-yloxybenzoic acid?
The IUPAC name of 3-[(5-cyanothiophen-3-yl)methylamino]-4-propan-2-yloxybenzoic acid (CID 167965573) is 3-[(5-cyanothiophen-3-yl)methylamino]-4-propan-2-yloxybenzoic acid.
What is the SMILES notation for 3-[(5-cyanothiophen-3-yl)methylamino]-4-propan-2-yloxybenzoic acid?
The canonical SMILES for 3-[(5-cyanothiophen-3-yl)methylamino]-4-propan-2-yloxybenzoic acid is CC(C)Oc1ccc(C(=O)O)cc1NCc1csc(C#N)c1.
What is the InChIKey of 3-[(5-cyanothiophen-3-yl)methylamino]-4-propan-2-yloxybenzoic acid?
The InChIKey is VXEOVOMRUSUUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-10(2)21-15-4-3-12(16(19)20)6-14(15)18-8-11-5-13(7-17)22-9-11/h3-6,9-10,18H,8H2,1-2H3,(H,19,20).
What are the key properties of 3-[(5-cyanothiophen-3-yl)methylamino]-4-propan-2-yloxybenzoic acid?
3-[(5-cyanothiophen-3-yl)methylamino]-4-propan-2-yloxybenzoic acid has a molecular weight of 316.38 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyanothiophen-3-yl)methylamino]-4-propan-2-yloxybenzoic acid is sourced from PubChem (CID 167965573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).