2-[(4-cyano-3-cyclopropyl-1,2-oxazol-5-yl)carbamoylamino]-6-hydroxy-1-benzothiophene-3-carboxamide

C17H13N5O4S — CID 11269082

IUPAC2-[(4-cyano-3-cyclopropyl-1,2-oxazol-5-yl)carbamoylamino]-6-hydroxy-1-benzothiophene-3-carboxamide
SMILESN#Cc1c(C2CC2)noc1NC(=O)Nc1sc2cc(O)ccc2c1C(N)=O
InChIInChI=1S/C17H13N5O4S/c18-6-10-13(7-1-2-7)22-26-15(10)20-17(25)21-16-12(14(19)24)9-4-3-8(23)5-11(9)27-16/h3-5,7,23H,1-2H2,(H2,19,24)(H2,20,21,25)
InChIKeyNGYFUDQNIVGWNG-UHFFFAOYSA-N
MW383.39 g/mol
LogP3.09
Rot. Bonds4

About 2-[(4-cyano-3-cyclopropyl-1,2-oxazol-5-yl)carbamoylamino]-6-hydroxy-1-benzothiophene-3-carboxamide

2-[(4-cyano-3-cyclopropyl-1,2-oxazol-5-yl)carbamoylamino]-6-hydroxy-1-benzothiophene-3-carboxamide (PubChem CID 11269082) has the molecular formula C17H13N5O4S and a molecular weight of 383.39 g/mol. Its IUPAC name is 2-[(4-cyano-3-cyclopropyl-1,2-oxazol-5-yl)carbamoylamino]-6-hydroxy-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(4-cyano-3-cyclopropyl-1,2-oxazol-5-yl)carbamoylamino]-6-hydroxy-1-benzothiophene-3-carboxamide
PubChem CID11269082
Molecular FormulaC17H13N5O4S
Molecular Weight383.39 g/mol
Exact Mass383.07
IUPAC Name2-[(4-cyano-3-cyclopropyl-1,2-oxazol-5-yl)carbamoylamino]-6-hydroxy-1-benzothiophene-3-carboxamide
SMILESN#Cc1c(C2CC2)noc1NC(=O)Nc1sc2cc(O)ccc2c1C(N)=O
InChIInChI=1S/C17H13N5O4S/c18-6-10-13(7-1-2-7)22-26-15(10)20-17(25)21-16-12(14(19)24)9-4-3-8(23)5-11(9)27-16/h3-5,7,23H,1-2H2,(H2,19,24)(H2,20,21,25)
InChIKeyNGYFUDQNIVGWNG-UHFFFAOYSA-N
XLogP3.09
TPSA154.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-3-cyclopropyl-1,2-oxazol-5-yl)carbamoylamino]-6-hydroxy-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(4-cyano-3-cyclopropyl-1,2-oxazol-5-yl)carbamoylamino]-6-hydroxy-1-benzothiophene-3-carboxamide (CID 11269082) is 2-[(4-cyano-3-cyclopropyl-1,2-oxazol-5-yl)carbamoylamino]-6-hydroxy-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(4-cyano-3-cyclopropyl-1,2-oxazol-5-yl)carbamoylamino]-6-hydroxy-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(4-cyano-3-cyclopropyl-1,2-oxazol-5-yl)carbamoylamino]-6-hydroxy-1-benzothiophene-3-carboxamide is N#Cc1c(C2CC2)noc1NC(=O)Nc1sc2cc(O)ccc2c1C(N)=O.
What is the InChIKey of 2-[(4-cyano-3-cyclopropyl-1,2-oxazol-5-yl)carbamoylamino]-6-hydroxy-1-benzothiophene-3-carboxamide?
The InChIKey is NGYFUDQNIVGWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O4S/c18-6-10-13(7-1-2-7)22-26-15(10)20-17(25)21-16-12(14(19)24)9-4-3-8(23)5-11(9)27-16/h3-5,7,23H,1-2H2,(H2,19,24)(H2,20,21,25).
What are the key properties of 2-[(4-cyano-3-cyclopropyl-1,2-oxazol-5-yl)carbamoylamino]-6-hydroxy-1-benzothiophene-3-carboxamide?
2-[(4-cyano-3-cyclopropyl-1,2-oxazol-5-yl)carbamoylamino]-6-hydroxy-1-benzothiophene-3-carboxamide has a molecular weight of 383.39 g/mol, XLogP of 3.09, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-3-cyclopropyl-1,2-oxazol-5-yl)carbamoylamino]-6-hydroxy-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 11269082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).