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

C21H20N2O7S2 — CID 67525230

IUPAC(1S,2R,3R)-1-[[5-(5-ethoxycarbonyl-1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
SMILESCCOC(=O)c1cc(-c2ccc(S(=O)(=O)N[C@@]3(C(=O)O)[C@H](C)[C@@H]3c3ccccc3)s2)no1
InChIInChI=1S/C21H20N2O7S2/c1-3-29-19(24)15-11-14(22-30-15)16-9-10-17(31-16)32(27,28)23-21(20(25)26)12(2)18(21)13-7-5-4-6-8-13/h4-12,18,23H,3H2,1-2H3,(H,25,26)/t12-,18-,21+/m1/s1
InChIKeySQXPUKIWKIYLSM-ICNNEYJISA-N
MW476.53 g/mol
LogP3.12
Rot. Bonds8

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

(1S,2R,3R)-1-[[5-(5-ethoxycarbonyl-1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid (PubChem CID 67525230) has the molecular formula C21H20N2O7S2 and a molecular weight of 476.53 g/mol. Its IUPAC name is (1S,2R,3R)-1-[[5-(5-ethoxycarbonyl-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-ethoxycarbonyl-1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
PubChem CID67525230
Molecular FormulaC21H20N2O7S2
Molecular Weight476.53 g/mol
Exact Mass476.07
IUPAC Name(1S,2R,3R)-1-[[5-(5-ethoxycarbonyl-1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
SMILESCCOC(=O)c1cc(-c2ccc(S(=O)(=O)N[C@@]3(C(=O)O)[C@H](C)[C@@H]3c3ccccc3)s2)no1
InChIInChI=1S/C21H20N2O7S2/c1-3-29-19(24)15-11-14(22-30-15)16-9-10-17(31-16)32(27,28)23-21(20(25)26)12(2)18(21)13-7-5-4-6-8-13/h4-12,18,23H,3H2,1-2H3,(H,25,26)/t12-,18-,21+/m1/s1
InChIKeySQXPUKIWKIYLSM-ICNNEYJISA-N
XLogP3.12
TPSA135.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-1-[[5-(5-ethoxycarbonyl-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-ethoxycarbonyl-1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid (CID 67525230) is (1S,2R,3R)-1-[[5-(5-ethoxycarbonyl-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-ethoxycarbonyl-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-ethoxycarbonyl-1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid is CCOC(=O)c1cc(-c2ccc(S(=O)(=O)N[C@@]3(C(=O)O)[C@H](C)[C@@H]3c3ccccc3)s2)no1.
What is the InChIKey of (1S,2R,3R)-1-[[5-(5-ethoxycarbonyl-1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
The InChIKey is SQXPUKIWKIYLSM-ICNNEYJISA-N. The full InChI is InChI=1S/C21H20N2O7S2/c1-3-29-19(24)15-11-14(22-30-15)16-9-10-17(31-16)32(27,28)23-21(20(25)26)12(2)18(21)13-7-5-4-6-8-13/h4-12,18,23H,3H2,1-2H3,(H,25,26)/t12-,18-,21+/m1/s1.
What are the key properties of (1S,2R,3R)-1-[[5-(5-ethoxycarbonyl-1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
(1S,2R,3R)-1-[[5-(5-ethoxycarbonyl-1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid has a molecular weight of 476.53 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-1-[[5-(5-ethoxycarbonyl-1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 67525230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).