2-[[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

C22H21ClN4OS2 — CID 135911040

IUPAC2-[[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CCN(Cc3ccc(-c4ccccc4Cl)s3)CC2)nc2ccsc12
InChIInChI=1S/C22H21ClN4OS2/c23-17-4-2-1-3-16(17)19-6-5-15(30-19)13-26-8-10-27(11-9-26)14-20-24-18-7-12-29-21(18)22(28)25-20/h1-7,12H,8-11,13-14H2,(H,24,25,28)
InChIKeyMOPQPGDULSKGSZ-UHFFFAOYSA-N
MW457.02 g/mol
LogP4.68
Rot. Bonds5

About 2-[[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 135911040) has the molecular formula C22H21ClN4OS2 and a molecular weight of 457.02 g/mol. Its IUPAC name is 2-[[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID135911040
Molecular FormulaC22H21ClN4OS2
Molecular Weight457.02 g/mol
Exact Mass456.08
IUPAC Name2-[[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CCN(Cc3ccc(-c4ccccc4Cl)s3)CC2)nc2ccsc12
InChIInChI=1S/C22H21ClN4OS2/c23-17-4-2-1-3-16(17)19-6-5-15(30-19)13-26-8-10-27(11-9-26)14-20-24-18-7-12-29-21(18)22(28)25-20/h1-7,12H,8-11,13-14H2,(H,24,25,28)
InChIKeyMOPQPGDULSKGSZ-UHFFFAOYSA-N
XLogP4.68
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.02
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 135911040) is 2-[[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]c(CN2CCN(Cc3ccc(-c4ccccc4Cl)s3)CC2)nc2ccsc12.
What is the InChIKey of 2-[[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is MOPQPGDULSKGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4OS2/c23-17-4-2-1-3-16(17)19-6-5-15(30-19)13-26-8-10-27(11-9-26)14-20-24-18-7-12-29-21(18)22(28)25-20/h1-7,12H,8-11,13-14H2,(H,24,25,28).
What are the key properties of 2-[[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 457.02 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135911040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).