6-phenyl-3-[(3S)-pyrrolidin-3-yl]thieno[2,3-d]pyrimidin-4-one;hydrochloride

C16H16ClN3OS — CID 154909653

IUPAC6-phenyl-3-[(3S)-pyrrolidin-3-yl]thieno[2,3-d]pyrimidin-4-one;hydrochloride
SMILESCl.O=c1c2cc(-c3ccccc3)sc2ncn1[C@H]1CCNC1
InChIInChI=1S/C16H15N3OS.ClH/c20-16-13-8-14(11-4-2-1-3-5-11)21-15(13)18-10-19(16)12-6-7-17-9-12;/h1-5,8,10,12,17H,6-7,9H2;1H/t12-;/m0./s1
InChIKeyCYDDRIHZLTXPOD-YDALLXLXSA-N
MW333.84 g/mol
LogP3.08
Rot. Bonds2

About 6-phenyl-3-[(3S)-pyrrolidin-3-yl]thieno[2,3-d]pyrimidin-4-one;hydrochloride

6-phenyl-3-[(3S)-pyrrolidin-3-yl]thieno[2,3-d]pyrimidin-4-one;hydrochloride (PubChem CID 154909653) has the molecular formula C16H16ClN3OS and a molecular weight of 333.84 g/mol. Its IUPAC name is 6-phenyl-3-[(3S)-pyrrolidin-3-yl]thieno[2,3-d]pyrimidin-4-one;hydrochloride.

Molecular Properties

Compound Name6-phenyl-3-[(3S)-pyrrolidin-3-yl]thieno[2,3-d]pyrimidin-4-one;hydrochloride
PubChem CID154909653
Molecular FormulaC16H16ClN3OS
Molecular Weight333.84 g/mol
Exact Mass333.07
IUPAC Name6-phenyl-3-[(3S)-pyrrolidin-3-yl]thieno[2,3-d]pyrimidin-4-one;hydrochloride
SMILESCl.O=c1c2cc(-c3ccccc3)sc2ncn1[C@H]1CCNC1
InChIInChI=1S/C16H15N3OS.ClH/c20-16-13-8-14(11-4-2-1-3-5-11)21-15(13)18-10-19(16)12-6-7-17-9-12;/h1-5,8,10,12,17H,6-7,9H2;1H/t12-;/m0./s1
InChIKeyCYDDRIHZLTXPOD-YDALLXLXSA-N
XLogP3.08
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-3-[(3S)-pyrrolidin-3-yl]thieno[2,3-d]pyrimidin-4-one;hydrochloride?
The IUPAC name of 6-phenyl-3-[(3S)-pyrrolidin-3-yl]thieno[2,3-d]pyrimidin-4-one;hydrochloride (CID 154909653) is 6-phenyl-3-[(3S)-pyrrolidin-3-yl]thieno[2,3-d]pyrimidin-4-one;hydrochloride.
What is the SMILES notation for 6-phenyl-3-[(3S)-pyrrolidin-3-yl]thieno[2,3-d]pyrimidin-4-one;hydrochloride?
The canonical SMILES for 6-phenyl-3-[(3S)-pyrrolidin-3-yl]thieno[2,3-d]pyrimidin-4-one;hydrochloride is Cl.O=c1c2cc(-c3ccccc3)sc2ncn1[C@H]1CCNC1.
What is the InChIKey of 6-phenyl-3-[(3S)-pyrrolidin-3-yl]thieno[2,3-d]pyrimidin-4-one;hydrochloride?
The InChIKey is CYDDRIHZLTXPOD-YDALLXLXSA-N. The full InChI is InChI=1S/C16H15N3OS.ClH/c20-16-13-8-14(11-4-2-1-3-5-11)21-15(13)18-10-19(16)12-6-7-17-9-12;/h1-5,8,10,12,17H,6-7,9H2;1H/t12-;/m0./s1.
What are the key properties of 6-phenyl-3-[(3S)-pyrrolidin-3-yl]thieno[2,3-d]pyrimidin-4-one;hydrochloride?
6-phenyl-3-[(3S)-pyrrolidin-3-yl]thieno[2,3-d]pyrimidin-4-one;hydrochloride has a molecular weight of 333.84 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-3-[(3S)-pyrrolidin-3-yl]thieno[2,3-d]pyrimidin-4-one;hydrochloride is sourced from PubChem (CID 154909653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).