8-(1-benzothiophen-3-yl)-N-cyclopropyl-7H-purin-6-amine

C16H13N5S — CID 117084401

IUPAC8-(1-benzothiophen-3-yl)-N-cyclopropyl-7H-purin-6-amine
SMILESc1ccc2c(-c3nc4ncnc(NC5CC5)c4[nH]3)csc2c1
InChIInChI=1S/C16H13N5S/c1-2-4-12-10(3-1)11(7-22-12)14-20-13-15(19-9-5-6-9)17-8-18-16(13)21-14/h1-4,7-9H,5-6H2,(H2,17,18,19,20,21)
InChIKeyACVMSCDPVDQJOT-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.81
Rot. Bonds3

About 8-(1-benzothiophen-3-yl)-N-cyclopropyl-7H-purin-6-amine

8-(1-benzothiophen-3-yl)-N-cyclopropyl-7H-purin-6-amine (PubChem CID 117084401) has the molecular formula C16H13N5S and a molecular weight of 307.38 g/mol. Its IUPAC name is 8-(1-benzothiophen-3-yl)-N-cyclopropyl-7H-purin-6-amine.

Molecular Properties

Compound Name8-(1-benzothiophen-3-yl)-N-cyclopropyl-7H-purin-6-amine
PubChem CID117084401
Molecular FormulaC16H13N5S
Molecular Weight307.38 g/mol
Exact Mass307.09
IUPAC Name8-(1-benzothiophen-3-yl)-N-cyclopropyl-7H-purin-6-amine
SMILESc1ccc2c(-c3nc4ncnc(NC5CC5)c4[nH]3)csc2c1
InChIInChI=1S/C16H13N5S/c1-2-4-12-10(3-1)11(7-22-12)14-20-13-15(19-9-5-6-9)17-8-18-16(13)21-14/h1-4,7-9H,5-6H2,(H2,17,18,19,20,21)
InChIKeyACVMSCDPVDQJOT-UHFFFAOYSA-N
XLogP3.81
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(1-benzothiophen-3-yl)-N-cyclopropyl-7H-purin-6-amine?
The IUPAC name of 8-(1-benzothiophen-3-yl)-N-cyclopropyl-7H-purin-6-amine (CID 117084401) is 8-(1-benzothiophen-3-yl)-N-cyclopropyl-7H-purin-6-amine.
What is the SMILES notation for 8-(1-benzothiophen-3-yl)-N-cyclopropyl-7H-purin-6-amine?
The canonical SMILES for 8-(1-benzothiophen-3-yl)-N-cyclopropyl-7H-purin-6-amine is c1ccc2c(-c3nc4ncnc(NC5CC5)c4[nH]3)csc2c1.
What is the InChIKey of 8-(1-benzothiophen-3-yl)-N-cyclopropyl-7H-purin-6-amine?
The InChIKey is ACVMSCDPVDQJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5S/c1-2-4-12-10(3-1)11(7-22-12)14-20-13-15(19-9-5-6-9)17-8-18-16(13)21-14/h1-4,7-9H,5-6H2,(H2,17,18,19,20,21).
What are the key properties of 8-(1-benzothiophen-3-yl)-N-cyclopropyl-7H-purin-6-amine?
8-(1-benzothiophen-3-yl)-N-cyclopropyl-7H-purin-6-amine has a molecular weight of 307.38 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-benzothiophen-3-yl)-N-cyclopropyl-7H-purin-6-amine is sourced from PubChem (CID 117084401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).