(1-carbamoylcycloprop-2-en-1-yl) 2-(5-bromo-2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxylate

C17H9BrClN3O3S — CID 91367614

IUPAC(1-carbamoylcycloprop-2-en-1-yl) 2-(5-bromo-2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxylate
SMILESNC(=O)C1(OC(=O)c2cccc3sc(-c4nc(Cl)ncc4Br)cc23)C=C1
InChIInChI=1S/C17H9BrClN3O3S/c18-10-7-21-16(19)22-13(10)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)
InChIKeyUPFBBFTWAWOITM-UHFFFAOYSA-N
MW450.70 g/mol
LogP3.72
Rot. Bonds4

About (1-carbamoylcycloprop-2-en-1-yl) 2-(5-bromo-2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxylate

(1-carbamoylcycloprop-2-en-1-yl) 2-(5-bromo-2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxylate (PubChem CID 91367614) has the molecular formula C17H9BrClN3O3S and a molecular weight of 450.70 g/mol. Its IUPAC name is (1-carbamoylcycloprop-2-en-1-yl) 2-(5-bromo-2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxylate.

Molecular Properties

Compound Name(1-carbamoylcycloprop-2-en-1-yl) 2-(5-bromo-2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxylate
PubChem CID91367614
Molecular FormulaC17H9BrClN3O3S
Molecular Weight450.70 g/mol
Exact Mass448.92
IUPAC Name(1-carbamoylcycloprop-2-en-1-yl) 2-(5-bromo-2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxylate
SMILESNC(=O)C1(OC(=O)c2cccc3sc(-c4nc(Cl)ncc4Br)cc23)C=C1
InChIInChI=1S/C17H9BrClN3O3S/c18-10-7-21-16(19)22-13(10)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)
InChIKeyUPFBBFTWAWOITM-UHFFFAOYSA-N
XLogP3.72
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.70
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1-Carbamoylcycloprop-2-en-1-yl) 2-(2-chloro-5-fluoropyrimidin-4-yl)-1-benzothiophene-4-carboxylate
CID 91100743
(1-Carbamoylcycloprop-2-en-1-yl) 2-[5-fluoro-2-[piperazin-1-yl(propyl)amino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylate
CID 91369835
(1-Carbamoylcycloprop-2-en-1-yl) 2-[5-fluoro-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylate
CID 91448632
2-[5-Bromo-2-[3-(1-ethylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;cyclopropanamine;dihydrochloride
CID 68900151
2-(5-Bromo-2-chloropyrimidin-4-yl)-benzo[b]thiophene-4-carboxylic acid
CID 86625342
2-(2-Chloro-5-methylpyrimidin-4-yl)-benzo[b]thiophene-6-carboxylic acid methyl ester
CID 86625346
2-(2,5-Dichloropyrimidin-4-yl)-benzo[b]thiophene-4-carboxylic acid methyl ester
CID 86625360
2-(2-Chloropyrimidin-4-yl)-benzo[b]thiophene-4-carboxylic acid methyl ester
CID 86625361
2-(5-Bromo-2-chloro-pyrimidin-4-yl)-benzo[b]thiophene-4-carboxylic acid methylamide
CID 86625383
2-(2-Chloro-5-methylpyrimidin-4-yl)-benzo[b]thiophene-4-carboxylic acid
CID 86625389
(1-Carbamoylcycloprop-2-en-1-yl) 2-(2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxylate
CID 87602567
(Cyclopropylamino) 2-[5-bromo-2-[3-(1-ethylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylate;dihydrochloride
CID 87616726

Frequently Asked Questions

What is the IUPAC name of (1-carbamoylcycloprop-2-en-1-yl) 2-(5-bromo-2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxylate?
The IUPAC name of (1-carbamoylcycloprop-2-en-1-yl) 2-(5-bromo-2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxylate (CID 91367614) is (1-carbamoylcycloprop-2-en-1-yl) 2-(5-bromo-2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxylate.
What is the SMILES notation for (1-carbamoylcycloprop-2-en-1-yl) 2-(5-bromo-2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxylate?
The canonical SMILES for (1-carbamoylcycloprop-2-en-1-yl) 2-(5-bromo-2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxylate is NC(=O)C1(OC(=O)c2cccc3sc(-c4nc(Cl)ncc4Br)cc23)C=C1.
What is the InChIKey of (1-carbamoylcycloprop-2-en-1-yl) 2-(5-bromo-2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxylate?
The InChIKey is UPFBBFTWAWOITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrClN3O3S/c18-10-7-21-16(19)22-13(10)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-(5-bromo-2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxylate?
(1-carbamoylcycloprop-2-en-1-yl) 2-(5-bromo-2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxylate has a molecular weight of 450.70 g/mol, XLogP of 3.72, 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-(5-bromo-2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxylate is sourced from PubChem (CID 91367614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).