(1S,2R,3R)-1-[[5-(5-cyano-1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid

C19H15N3O5S2 — CID 67524895

IUPAC(1S,2R,3R)-1-[[5-(5-cyano-1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
SMILESC[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(-c2cc(C#N)on2)s1)C(=O)O
InChIInChI=1S/C19H15N3O5S2/c1-11-17(12-5-3-2-4-6-12)19(11,18(23)24)22-29(25,26)16-8-7-15(28-16)14-9-13(10-20)27-21-14/h2-9,11,17,22H,1H3,(H,23,24)/t11-,17-,19+/m1/s1
InChIKeyBOTLJTSYXAPGCI-JPJOULJCSA-N
MW429.48 g/mol
LogP2.81
Rot. Bonds6

About (1S,2R,3R)-1-[[5-(5-cyano-1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid

(1S,2R,3R)-1-[[5-(5-cyano-1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid (PubChem CID 67524895) has the molecular formula C19H15N3O5S2 and a molecular weight of 429.48 g/mol. Its IUPAC name is (1S,2R,3R)-1-[[5-(5-cyano-1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R)-1-[[5-(5-cyano-1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
PubChem CID67524895
Molecular FormulaC19H15N3O5S2
Molecular Weight429.48 g/mol
Exact Mass429.05
IUPAC Name(1S,2R,3R)-1-[[5-(5-cyano-1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
SMILESC[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(-c2cc(C#N)on2)s1)C(=O)O
InChIInChI=1S/C19H15N3O5S2/c1-11-17(12-5-3-2-4-6-12)19(11,18(23)24)22-29(25,26)16-8-7-15(28-16)14-9-13(10-20)27-21-14/h2-9,11,17,22H,1H3,(H,23,24)/t11-,17-,19+/m1/s1
InChIKeyBOTLJTSYXAPGCI-JPJOULJCSA-N
XLogP2.81
TPSA133.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-1-[[5-(5-cyano-1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of (1S,2R,3R)-1-[[5-(5-cyano-1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid (CID 67524895) is (1S,2R,3R)-1-[[5-(5-cyano-1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (1S,2R,3R)-1-[[5-(5-cyano-1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for (1S,2R,3R)-1-[[5-(5-cyano-1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid is C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(-c2cc(C#N)on2)s1)C(=O)O.
What is the InChIKey of (1S,2R,3R)-1-[[5-(5-cyano-1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
The InChIKey is BOTLJTSYXAPGCI-JPJOULJCSA-N. The full InChI is InChI=1S/C19H15N3O5S2/c1-11-17(12-5-3-2-4-6-12)19(11,18(23)24)22-29(25,26)16-8-7-15(28-16)14-9-13(10-20)27-21-14/h2-9,11,17,22H,1H3,(H,23,24)/t11-,17-,19+/m1/s1.
What are the key properties of (1S,2R,3R)-1-[[5-(5-cyano-1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
(1S,2R,3R)-1-[[5-(5-cyano-1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid has a molecular weight of 429.48 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-1-[[5-(5-cyano-1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 67524895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).