6-(2-chlorophenyl)-1-(cyclopentylmethyl)-3-isoquinolin-4-ylthieno[3,2-d]pyrimidine-2,4-dione

C27H22ClN3O2S — CID 170773167

IUPAC6-(2-chlorophenyl)-1-(cyclopentylmethyl)-3-isoquinolin-4-ylthieno[3,2-d]pyrimidine-2,4-dione
SMILESO=c1c2sc(-c3ccccc3Cl)cc2n(CC2CCCC2)c(=O)n1-c1cncc2ccccc12
InChIInChI=1S/C27H22ClN3O2S/c28-21-12-6-5-11-20(21)24-13-22-25(34-24)26(32)31(27(33)30(22)16-17-7-1-2-8-17)23-15-29-14-18-9-3-4-10-19(18)23/h3-6,9-15,17H,1-2,7-8,16H2
InChIKeyPUGVRSMVFCZCNS-UHFFFAOYSA-N
MW488.01 g/mol
LogP6.27
Rot. Bonds4

About 6-(2-chlorophenyl)-1-(cyclopentylmethyl)-3-isoquinolin-4-ylthieno[3,2-d]pyrimidine-2,4-dione

6-(2-chlorophenyl)-1-(cyclopentylmethyl)-3-isoquinolin-4-ylthieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 170773167) has the molecular formula C27H22ClN3O2S and a molecular weight of 488.01 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-1-(cyclopentylmethyl)-3-isoquinolin-4-ylthieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-chlorophenyl)-1-(cyclopentylmethyl)-3-isoquinolin-4-ylthieno[3,2-d]pyrimidine-2,4-dione
PubChem CID170773167
Molecular FormulaC27H22ClN3O2S
Molecular Weight488.01 g/mol
Exact Mass487.11
IUPAC Name6-(2-chlorophenyl)-1-(cyclopentylmethyl)-3-isoquinolin-4-ylthieno[3,2-d]pyrimidine-2,4-dione
SMILESO=c1c2sc(-c3ccccc3Cl)cc2n(CC2CCCC2)c(=O)n1-c1cncc2ccccc12
InChIInChI=1S/C27H22ClN3O2S/c28-21-12-6-5-11-20(21)24-13-22-25(34-24)26(32)31(27(33)30(22)16-17-7-1-2-8-17)23-15-29-14-18-9-3-4-10-19(18)23/h3-6,9-15,17H,1-2,7-8,16H2
InChIKeyPUGVRSMVFCZCNS-UHFFFAOYSA-N
XLogP6.27
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.01
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-1-(cyclopentylmethyl)-3-isoquinolin-4-ylthieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(2-chlorophenyl)-1-(cyclopentylmethyl)-3-isoquinolin-4-ylthieno[3,2-d]pyrimidine-2,4-dione (CID 170773167) is 6-(2-chlorophenyl)-1-(cyclopentylmethyl)-3-isoquinolin-4-ylthieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(2-chlorophenyl)-1-(cyclopentylmethyl)-3-isoquinolin-4-ylthieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2-chlorophenyl)-1-(cyclopentylmethyl)-3-isoquinolin-4-ylthieno[3,2-d]pyrimidine-2,4-dione is O=c1c2sc(-c3ccccc3Cl)cc2n(CC2CCCC2)c(=O)n1-c1cncc2ccccc12.
What is the InChIKey of 6-(2-chlorophenyl)-1-(cyclopentylmethyl)-3-isoquinolin-4-ylthieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is PUGVRSMVFCZCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O2S/c28-21-12-6-5-11-20(21)24-13-22-25(34-24)26(32)31(27(33)30(22)16-17-7-1-2-8-17)23-15-29-14-18-9-3-4-10-19(18)23/h3-6,9-15,17H,1-2,7-8,16H2.
What are the key properties of 6-(2-chlorophenyl)-1-(cyclopentylmethyl)-3-isoquinolin-4-ylthieno[3,2-d]pyrimidine-2,4-dione?
6-(2-chlorophenyl)-1-(cyclopentylmethyl)-3-isoquinolin-4-ylthieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 488.01 g/mol, XLogP of 6.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-1-(cyclopentylmethyl)-3-isoquinolin-4-ylthieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 170773167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).