[4-(3-chlorophenyl)piperazin-1-yl]-(2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)methanone

C21H23ClN4OS — CID 33476207

IUPAC[4-(3-chlorophenyl)piperazin-1-yl]-(2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)methanone
SMILESCCc1nc(C)c2c(C)c(C(=O)N3CCN(c4cccc(Cl)c4)CC3)sc2n1
InChIInChI=1S/C21H23ClN4OS/c1-4-17-23-14(3)18-13(2)19(28-20(18)24-17)21(27)26-10-8-25(9-11-26)16-7-5-6-15(22)12-16/h5-7,12H,4,8-11H2,1-3H3
InChIKeyKRWFFVGQRFVUKC-UHFFFAOYSA-N
MW414.96 g/mol
LogP4.49
Rot. Bonds3

About [4-(3-chlorophenyl)piperazin-1-yl]-(2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)methanone

[4-(3-chlorophenyl)piperazin-1-yl]-(2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)methanone (PubChem CID 33476207) has the molecular formula C21H23ClN4OS and a molecular weight of 414.96 g/mol. Its IUPAC name is [4-(3-chlorophenyl)piperazin-1-yl]-(2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)methanone.

Molecular Properties

Compound Name[4-(3-chlorophenyl)piperazin-1-yl]-(2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)methanone
PubChem CID33476207
Molecular FormulaC21H23ClN4OS
Molecular Weight414.96 g/mol
Exact Mass414.13
IUPAC Name[4-(3-chlorophenyl)piperazin-1-yl]-(2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)methanone
SMILESCCc1nc(C)c2c(C)c(C(=O)N3CCN(c4cccc(Cl)c4)CC3)sc2n1
InChIInChI=1S/C21H23ClN4OS/c1-4-17-23-14(3)18-13(2)19(28-20(18)24-17)21(27)26-10-8-25(9-11-26)16-7-5-6-15(22)12-16/h5-7,12H,4,8-11H2,1-3H3
InChIKeyKRWFFVGQRFVUKC-UHFFFAOYSA-N
XLogP4.49
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone
CID 46549668
(2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-thiomorpholin-4-ylmethanone
CID 56815920
[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 26721708
(2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-(1,4-thiazepan-4-yl)methanone
CID 75403408
2-[4-(2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 43045481
[4-(3-chlorophenyl)piperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone
CID 9146285
[4-(diethylamino)-2,5-dimethylthieno[2,3-d]pyrimidin-6-yl]-(4-phenylpiperazin-1-yl)methanone
CID 3494830
6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[2,3-d]pyrimidin-4-one
CID 25114882
2-[(dimethylamino)methyl]-5-methyl-6-[4-(3-methylphenyl)piperazine-1-carbonyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 110498198
[4-(3-chlorophenyl)piperazin-1-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone
CID 17191313
[4-(3-chlorophenyl)piperazin-1-yl]-(5-methyl-2H-triazol-4-yl)methanone
CID 110691694
[4-(3-chlorophenyl)piperazin-1-yl]-(1-ethylpyrazol-4-yl)methanone
CID 35295381

Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-(2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)methanone?
The IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-(2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)methanone (CID 33476207) is [4-(3-chlorophenyl)piperazin-1-yl]-(2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)methanone.
What is the SMILES notation for [4-(3-chlorophenyl)piperazin-1-yl]-(2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)methanone?
The canonical SMILES for [4-(3-chlorophenyl)piperazin-1-yl]-(2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)methanone is CCc1nc(C)c2c(C)c(C(=O)N3CCN(c4cccc(Cl)c4)CC3)sc2n1.
What is the InChIKey of [4-(3-chlorophenyl)piperazin-1-yl]-(2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)methanone?
The InChIKey is KRWFFVGQRFVUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4OS/c1-4-17-23-14(3)18-13(2)19(28-20(18)24-17)21(27)26-10-8-25(9-11-26)16-7-5-6-15(22)12-16/h5-7,12H,4,8-11H2,1-3H3.
What are the key properties of [4-(3-chlorophenyl)piperazin-1-yl]-(2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)methanone?
[4-(3-chlorophenyl)piperazin-1-yl]-(2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)methanone has a molecular weight of 414.96 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)piperazin-1-yl]-(2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)methanone is sourced from PubChem (CID 33476207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).