2-(1-benzothiophen-3-yl)-4-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine

C15H11ClN2S — CID 62698471

IUPAC2-(1-benzothiophen-3-yl)-4-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine
SMILESClc1nc(-c2csc3ccccc23)nc2c1CCC2
InChIInChI=1S/C15H11ClN2S/c16-14-10-5-3-6-12(10)17-15(18-14)11-8-19-13-7-2-1-4-9(11)13/h1-2,4,7-8H,3,5-6H2
InChIKeyKOIHYUPXKMQJMY-UHFFFAOYSA-N
MW286.79 g/mol
LogP4.50
Rot. Bonds1

About 2-(1-benzothiophen-3-yl)-4-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine

2-(1-benzothiophen-3-yl)-4-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine (PubChem CID 62698471) has the molecular formula C15H11ClN2S and a molecular weight of 286.79 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-4-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-4-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine
PubChem CID62698471
Molecular FormulaC15H11ClN2S
Molecular Weight286.79 g/mol
Exact Mass286.03
IUPAC Name2-(1-benzothiophen-3-yl)-4-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine
SMILESClc1nc(-c2csc3ccccc23)nc2c1CCC2
InChIInChI=1S/C15H11ClN2S/c16-14-10-5-3-6-12(10)17-15(18-14)11-8-19-13-7-2-1-4-9(11)13/h1-2,4,7-8H,3,5-6H2
InChIKeyKOIHYUPXKMQJMY-UHFFFAOYSA-N
XLogP4.50
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.79
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-4-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
The IUPAC name of 2-(1-benzothiophen-3-yl)-4-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine (CID 62698471) is 2-(1-benzothiophen-3-yl)-4-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-4-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-4-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine is Clc1nc(-c2csc3ccccc23)nc2c1CCC2.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-4-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
The InChIKey is KOIHYUPXKMQJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2S/c16-14-10-5-3-6-12(10)17-15(18-14)11-8-19-13-7-2-1-4-9(11)13/h1-2,4,7-8H,3,5-6H2.
What are the key properties of 2-(1-benzothiophen-3-yl)-4-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
2-(1-benzothiophen-3-yl)-4-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine has a molecular weight of 286.79 g/mol, XLogP of 4.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-4-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine is sourced from PubChem (CID 62698471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).