4-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-5,6-dimethyl-2-thiophen-2-ylthieno[2,3-d]pyrimidine

C20H23N3O2S2 — CID 95267765

IUPAC4-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-5,6-dimethyl-2-thiophen-2-ylthieno[2,3-d]pyrimidine
SMILESCc1sc2nc(-c3cccs3)nc(N3CCC[C@@H](C4OCCO4)C3)c2c1C
InChIInChI=1S/C20H23N3O2S2/c1-12-13(2)27-19-16(12)18(21-17(22-19)15-6-4-10-26-15)23-7-3-5-14(11-23)20-24-8-9-25-20/h4,6,10,14,20H,3,5,7-9,11H2,1-2H3/t14-/m1/s1
InChIKeyHLRZRGJOSXJAEJ-CQSZACIVSA-N
MW401.56 g/mol
LogP4.63
Rot. Bonds3

About 4-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-5,6-dimethyl-2-thiophen-2-ylthieno[2,3-d]pyrimidine

4-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-5,6-dimethyl-2-thiophen-2-ylthieno[2,3-d]pyrimidine (PubChem CID 95267765) has the molecular formula C20H23N3O2S2 and a molecular weight of 401.56 g/mol. Its IUPAC name is 4-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-5,6-dimethyl-2-thiophen-2-ylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-5,6-dimethyl-2-thiophen-2-ylthieno[2,3-d]pyrimidine
PubChem CID95267765
Molecular FormulaC20H23N3O2S2
Molecular Weight401.56 g/mol
Exact Mass401.12
IUPAC Name4-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-5,6-dimethyl-2-thiophen-2-ylthieno[2,3-d]pyrimidine
SMILESCc1sc2nc(-c3cccs3)nc(N3CCC[C@@H](C4OCCO4)C3)c2c1C
InChIInChI=1S/C20H23N3O2S2/c1-12-13(2)27-19-16(12)18(21-17(22-19)15-6-4-10-26-15)23-7-3-5-14(11-23)20-24-8-9-25-20/h4,6,10,14,20H,3,5,7-9,11H2,1-2H3/t14-/m1/s1
InChIKeyHLRZRGJOSXJAEJ-CQSZACIVSA-N
XLogP4.63
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-5,6-dimethyl-2-thiophen-2-ylthieno[2,3-d]pyrimidine
CID 95267764
1-(5,6-dimethyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide
CID 24567416
2-[4-(5,6-dimethyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-N,N-dimethylacetamide
CID 17465237
4-[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-2-thiophen-2-ylmorpholine
CID 133363705
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-5,6-dimethyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 18133691
5,6-dimethyl-4-(3-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine
CID 2973940
4-(3-bromopiperidin-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine
CID 80672734
5,6-dimethyl-N-propyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 60634136
[1-(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methylurea
CID 166183799
1-[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-N-phenylpiperidin-3-amine
CID 133363210
5-(5,6-dimethyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-methyl-1,3,4-thiadiazol-2-amine
CID 18206358
2-methyl-4-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]-5-thiophen-2-ylthieno[2,3-d]pyrimidine
CID 26010209

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-5,6-dimethyl-2-thiophen-2-ylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-5,6-dimethyl-2-thiophen-2-ylthieno[2,3-d]pyrimidine (CID 95267765) is 4-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-5,6-dimethyl-2-thiophen-2-ylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-5,6-dimethyl-2-thiophen-2-ylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-5,6-dimethyl-2-thiophen-2-ylthieno[2,3-d]pyrimidine is Cc1sc2nc(-c3cccs3)nc(N3CCC[C@@H](C4OCCO4)C3)c2c1C.
What is the InChIKey of 4-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-5,6-dimethyl-2-thiophen-2-ylthieno[2,3-d]pyrimidine?
The InChIKey is HLRZRGJOSXJAEJ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H23N3O2S2/c1-12-13(2)27-19-16(12)18(21-17(22-19)15-6-4-10-26-15)23-7-3-5-14(11-23)20-24-8-9-25-20/h4,6,10,14,20H,3,5,7-9,11H2,1-2H3/t14-/m1/s1.
What are the key properties of 4-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-5,6-dimethyl-2-thiophen-2-ylthieno[2,3-d]pyrimidine?
4-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-5,6-dimethyl-2-thiophen-2-ylthieno[2,3-d]pyrimidine has a molecular weight of 401.56 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-5,6-dimethyl-2-thiophen-2-ylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 95267765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).