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

C16H21ClN4OS — CID 42799781

IUPAC2-chloro-1-[4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCCc1nc(N2CCN(C(=O)CCl)CC2)c2c(C)c(C)sc2n1
InChIInChI=1S/C16H21ClN4OS/c1-4-12-18-15(14-10(2)11(3)23-16(14)19-12)21-7-5-20(6-8-21)13(22)9-17/h4-9H2,1-3H3
InChIKeyOJYUSOIINZGXJN-UHFFFAOYSA-N
MW352.89 g/mol
LogP2.76
Rot. Bonds3

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

2-chloro-1-[4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 42799781) has the molecular formula C16H21ClN4OS and a molecular weight of 352.89 g/mol. Its IUPAC name is 2-chloro-1-[4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
PubChem CID42799781
Molecular FormulaC16H21ClN4OS
Molecular Weight352.89 g/mol
Exact Mass352.11
IUPAC Name2-chloro-1-[4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCCc1nc(N2CCN(C(=O)CCl)CC2)c2c(C)c(C)sc2n1
InChIInChI=1S/C16H21ClN4OS/c1-4-12-18-15(14-10(2)11(3)23-16(14)19-12)21-7-5-20(6-8-21)13(22)9-17/h4-9H2,1-3H3
InChIKeyOJYUSOIINZGXJN-UHFFFAOYSA-N
XLogP2.76
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.89
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 42799970
(3,4-dichlorophenyl)-[4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 42799793
2-chloro-1-[4-[(7S)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 1466508
N-(4-ethoxyphenyl)-4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 42799978
2-chloro-1-[4-[2-[2-[[4-[4-(2-chloroacetyl)piperazin-1-yl]-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl]cyclopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 166802131
4-oxo-4-[4-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butanoate
CID 7130580
4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 42799982
1-[4-[5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one
CID 24661914
2-chloro-1-[4-[(7R)-7-methyl-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 93118160
2-chloro-1-[4-[5,6-dimethyl-2-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 42799722
ethyl 1-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate
CID 91965516
4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-cyclohexylpiperazine-1-carboxamide
CID 42799948

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone (CID 42799781) is 2-chloro-1-[4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone is CCc1nc(N2CCN(C(=O)CCl)CC2)c2c(C)c(C)sc2n1.
What is the InChIKey of 2-chloro-1-[4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is OJYUSOIINZGXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4OS/c1-4-12-18-15(14-10(2)11(3)23-16(14)19-12)21-7-5-20(6-8-21)13(22)9-17/h4-9H2,1-3H3.
What are the key properties of 2-chloro-1-[4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
2-chloro-1-[4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 352.89 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 42799781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).