1-[4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one

C19H27N3OS2 — CID 75454798

IUPAC1-[4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCc1sc2ncnc(SCC3CCN(C(=O)C(C)(C)C)CC3)c2c1C
InChIInChI=1S/C19H27N3OS2/c1-12-13(2)25-17-15(12)16(20-11-21-17)24-10-14-6-8-22(9-7-14)18(23)19(3,4)5/h11,14H,6-10H2,1-5H3
InChIKeyZLWVADJWCQIQKF-UHFFFAOYSA-N
MW377.58 g/mol
LogP4.68
Rot. Bonds3

About 1-[4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one

1-[4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 75454798) has the molecular formula C19H27N3OS2 and a molecular weight of 377.58 g/mol. Its IUPAC name is 1-[4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID75454798
Molecular FormulaC19H27N3OS2
Molecular Weight377.58 g/mol
Exact Mass377.16
IUPAC Name1-[4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCc1sc2ncnc(SCC3CCN(C(=O)C(C)(C)C)CC3)c2c1C
InChIInChI=1S/C19H27N3OS2/c1-12-13(2)25-17-15(12)16(20-11-21-17)24-10-14-6-8-22(9-7-14)18(23)19(3,4)5/h11,14H,6-10H2,1-5H3
InChIKeyZLWVADJWCQIQKF-UHFFFAOYSA-N
XLogP4.68
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.58
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one (CID 75454798) is 1-[4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one is Cc1sc2ncnc(SCC3CCN(C(=O)C(C)(C)C)CC3)c2c1C.
What is the InChIKey of 1-[4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is ZLWVADJWCQIQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3OS2/c1-12-13(2)25-17-15(12)16(20-11-21-17)24-10-14-6-8-22(9-7-14)18(23)19(3,4)5/h11,14H,6-10H2,1-5H3.
What are the key properties of 1-[4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 377.58 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 75454798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).