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

C19H21ClN4OS — CID 42682675

IUPAC5-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCN1CCN(Cc2nc3scc(-c4ccccc4Cl)c3c(=O)[nH]2)CC1
InChIInChI=1S/C19H21ClN4OS/c1-2-23-7-9-24(10-8-23)11-16-21-18(25)17-14(12-26-19(17)22-16)13-5-3-4-6-15(13)20/h3-6,12H,2,7-11H2,1H3,(H,21,22,25)
InChIKeyFAGZMEMUBNDYLK-UHFFFAOYSA-N
MW388.92 g/mol
LogP3.44
Rot. Bonds4

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

5-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 42682675) has the molecular formula C19H21ClN4OS and a molecular weight of 388.92 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID42682675
Molecular FormulaC19H21ClN4OS
Molecular Weight388.92 g/mol
Exact Mass388.11
IUPAC Name5-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCN1CCN(Cc2nc3scc(-c4ccccc4Cl)c3c(=O)[nH]2)CC1
InChIInChI=1S/C19H21ClN4OS/c1-2-23-7-9-24(10-8-23)11-16-21-18(25)17-14(12-26-19(17)22-16)13-5-3-4-6-15(13)20/h3-6,12H,2,7-11H2,1H3,(H,21,22,25)
InChIKeyFAGZMEMUBNDYLK-UHFFFAOYSA-N
XLogP3.44
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-chlorophenyl)-2-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 56569926
2-[(3-anilinopyrrolidin-1-yl)methyl]-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 56527054
5-(2-fluorophenyl)-2-(pyrrolidin-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46017887
5-(2-fluorophenyl)-2-[(4-methylpiperidin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 46017893
5-(3-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839429
5-(2-chlorophenyl)-2-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 47007159
2-(piperidin-1-ylmethyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2097897
2-(azocan-1-ylmethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 8784587
5-(4-methylphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 46017861
5-(2-chlorophenyl)-2-[(4-hydroxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 51112324
5-(4-chlorophenyl)-2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 31001244
5-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2461292

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 42682675) is 5-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one is CCN1CCN(Cc2nc3scc(-c4ccccc4Cl)c3c(=O)[nH]2)CC1.
What is the InChIKey of 5-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is FAGZMEMUBNDYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4OS/c1-2-23-7-9-24(10-8-23)11-16-21-18(25)17-14(12-26-19(17)22-16)13-5-3-4-6-15(13)20/h3-6,12H,2,7-11H2,1H3,(H,21,22,25).
What are the key properties of 5-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 388.92 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42682675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).