(1-carbamoylcycloprop-2-en-1-yl) 2-(2-chloro-5-fluoropyrimidin-4-yl)-1-benzothiophene-4-carboxylate

C17H9ClFN3O3S — CID 91100743

IUPAC(1-carbamoylcycloprop-2-en-1-yl) 2-(2-chloro-5-fluoropyrimidin-4-yl)-1-benzothiophene-4-carboxylate
SMILESNC(=O)C1(OC(=O)c2cccc3sc(-c4nc(Cl)ncc4F)cc23)C=C1
InChIInChI=1S/C17H9ClFN3O3S/c18-16-21-7-10(19)13(22-16)12-6-9-8(2-1-3-11(9)26-12)14(23)25-17(4-5-17)15(20)24/h1-7H,(H2,20,24)
InChIKeyJRYAEKQLUHCQIL-UHFFFAOYSA-N
MW389.80 g/mol
LogP3.10
Rot. Bonds4

About (1-carbamoylcycloprop-2-en-1-yl) 2-(2-chloro-5-fluoropyrimidin-4-yl)-1-benzothiophene-4-carboxylate

(1-carbamoylcycloprop-2-en-1-yl) 2-(2-chloro-5-fluoropyrimidin-4-yl)-1-benzothiophene-4-carboxylate (PubChem CID 91100743) has the molecular formula C17H9ClFN3O3S and a molecular weight of 389.80 g/mol. Its IUPAC name is (1-carbamoylcycloprop-2-en-1-yl) 2-(2-chloro-5-fluoropyrimidin-4-yl)-1-benzothiophene-4-carboxylate.

Molecular Properties

Compound Name(1-carbamoylcycloprop-2-en-1-yl) 2-(2-chloro-5-fluoropyrimidin-4-yl)-1-benzothiophene-4-carboxylate
PubChem CID91100743
Molecular FormulaC17H9ClFN3O3S
Molecular Weight389.80 g/mol
Exact Mass389.00
IUPAC Name(1-carbamoylcycloprop-2-en-1-yl) 2-(2-chloro-5-fluoropyrimidin-4-yl)-1-benzothiophene-4-carboxylate
SMILESNC(=O)C1(OC(=O)c2cccc3sc(-c4nc(Cl)ncc4F)cc23)C=C1
InChIInChI=1S/C17H9ClFN3O3S/c18-16-21-7-10(19)13(22-16)12-6-9-8(2-1-3-11(9)26-12)14(23)25-17(4-5-17)15(20)24/h1-7H,(H2,20,24)
InChIKeyJRYAEKQLUHCQIL-UHFFFAOYSA-N
XLogP3.10
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.80
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-carbamoylcycloprop-2-en-1-yl) 2-(2-chloro-5-fluoropyrimidin-4-yl)-1-benzothiophene-4-carboxylate?
The IUPAC name of (1-carbamoylcycloprop-2-en-1-yl) 2-(2-chloro-5-fluoropyrimidin-4-yl)-1-benzothiophene-4-carboxylate (CID 91100743) is (1-carbamoylcycloprop-2-en-1-yl) 2-(2-chloro-5-fluoropyrimidin-4-yl)-1-benzothiophene-4-carboxylate.
What is the SMILES notation for (1-carbamoylcycloprop-2-en-1-yl) 2-(2-chloro-5-fluoropyrimidin-4-yl)-1-benzothiophene-4-carboxylate?
The canonical SMILES for (1-carbamoylcycloprop-2-en-1-yl) 2-(2-chloro-5-fluoropyrimidin-4-yl)-1-benzothiophene-4-carboxylate is NC(=O)C1(OC(=O)c2cccc3sc(-c4nc(Cl)ncc4F)cc23)C=C1.
What is the InChIKey of (1-carbamoylcycloprop-2-en-1-yl) 2-(2-chloro-5-fluoropyrimidin-4-yl)-1-benzothiophene-4-carboxylate?
The InChIKey is JRYAEKQLUHCQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClFN3O3S/c18-16-21-7-10(19)13(22-16)12-6-9-8(2-1-3-11(9)26-12)14(23)25-17(4-5-17)15(20)24/h1-7H,(H2,20,24).
What are the key properties of (1-carbamoylcycloprop-2-en-1-yl) 2-(2-chloro-5-fluoropyrimidin-4-yl)-1-benzothiophene-4-carboxylate?
(1-carbamoylcycloprop-2-en-1-yl) 2-(2-chloro-5-fluoropyrimidin-4-yl)-1-benzothiophene-4-carboxylate has a molecular weight of 389.80 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carbamoylcycloprop-2-en-1-yl) 2-(2-chloro-5-fluoropyrimidin-4-yl)-1-benzothiophene-4-carboxylate is sourced from PubChem (CID 91100743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).