(1-carbamoylcycloprop-2-en-1-yl) 2-(2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxylate

C17H10ClN3O3S — CID 87602567

IUPAC(1-carbamoylcycloprop-2-en-1-yl) 2-(2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxylate
SMILESNC(=O)C1(OC(=O)c2cccc3sc(-c4ccnc(Cl)n4)cc23)C=C1
InChIInChI=1S/C17H10ClN3O3S/c18-16-20-7-4-11(21-16)13-8-10-9(2-1-3-12(10)25-13)14(22)24-17(5-6-17)15(19)23/h1-8H,(H2,19,23)
InChIKeyOGNRORGPWRYYRZ-UHFFFAOYSA-N
MW371.81 g/mol
LogP2.96
Rot. Bonds4

About (1-carbamoylcycloprop-2-en-1-yl) 2-(2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxylate

(1-carbamoylcycloprop-2-en-1-yl) 2-(2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxylate (PubChem CID 87602567) has the molecular formula C17H10ClN3O3S and a molecular weight of 371.81 g/mol. Its IUPAC name is (1-carbamoylcycloprop-2-en-1-yl) 2-(2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxylate.

Molecular Properties

Compound Name(1-carbamoylcycloprop-2-en-1-yl) 2-(2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxylate
PubChem CID87602567
Molecular FormulaC17H10ClN3O3S
Molecular Weight371.81 g/mol
Exact Mass371.01
IUPAC Name(1-carbamoylcycloprop-2-en-1-yl) 2-(2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxylate
SMILESNC(=O)C1(OC(=O)c2cccc3sc(-c4ccnc(Cl)n4)cc23)C=C1
InChIInChI=1S/C17H10ClN3O3S/c18-16-20-7-4-11(21-16)13-8-10-9(2-1-3-12(10)25-13)14(22)24-17(5-6-17)15(19)23/h1-8H,(H2,19,23)
InChIKeyOGNRORGPWRYYRZ-UHFFFAOYSA-N
XLogP2.96
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.81
LogP ≤ 52.96
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-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxylate?
The IUPAC name of (1-carbamoylcycloprop-2-en-1-yl) 2-(2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxylate (CID 87602567) is (1-carbamoylcycloprop-2-en-1-yl) 2-(2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxylate.
What is the SMILES notation for (1-carbamoylcycloprop-2-en-1-yl) 2-(2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxylate?
The canonical SMILES for (1-carbamoylcycloprop-2-en-1-yl) 2-(2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxylate is NC(=O)C1(OC(=O)c2cccc3sc(-c4ccnc(Cl)n4)cc23)C=C1.
What is the InChIKey of (1-carbamoylcycloprop-2-en-1-yl) 2-(2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxylate?
The InChIKey is OGNRORGPWRYYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClN3O3S/c18-16-20-7-4-11(21-16)13-8-10-9(2-1-3-12(10)25-13)14(22)24-17(5-6-17)15(19)23/h1-8H,(H2,19,23).
What are the key properties of (1-carbamoylcycloprop-2-en-1-yl) 2-(2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxylate?
(1-carbamoylcycloprop-2-en-1-yl) 2-(2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxylate has a molecular weight of 371.81 g/mol, XLogP of 2.96, 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-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxylate is sourced from PubChem (CID 87602567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).