6-(4-chlorophenyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]thieno[3,2-d]pyrimidin-4-one

C25H22ClN3O3S — CID 11994138

IUPAC6-(4-chlorophenyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2c(c1)OC[C@H](CN1CCCC1)O2
InChIInChI=1S/C25H22ClN3O3S/c26-17-5-3-16(4-6-17)23-12-20-24(33-23)25(30)29(15-27-20)18-7-8-21-22(11-18)31-14-19(32-21)13-28-9-1-2-10-28/h3-8,11-12,15,19H,1-2,9-10,13-14H2/t19-/m0/s1
InChIKeyLXZGGZWBBGPVIA-IBGZPJMESA-N
MW479.99 g/mol
LogP5.00
Rot. Bonds4

About 6-(4-chlorophenyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]thieno[3,2-d]pyrimidin-4-one

6-(4-chlorophenyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 11994138) has the molecular formula C25H22ClN3O3S and a molecular weight of 479.99 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]thieno[3,2-d]pyrimidin-4-one
PubChem CID11994138
Molecular FormulaC25H22ClN3O3S
Molecular Weight479.99 g/mol
Exact Mass479.11
IUPAC Name6-(4-chlorophenyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2c(c1)OC[C@H](CN1CCCC1)O2
InChIInChI=1S/C25H22ClN3O3S/c26-17-5-3-16(4-6-17)23-12-20-24(33-23)25(30)29(15-27-20)18-7-8-21-22(11-18)31-14-19(32-21)13-28-9-1-2-10-28/h3-8,11-12,15,19H,1-2,9-10,13-14H2/t19-/m0/s1
InChIKeyLXZGGZWBBGPVIA-IBGZPJMESA-N
XLogP5.00
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.99
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-(4-chlorophenyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]thieno[3,2-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]thieno[3,2-d]pyrimidin-4-one (CID 11994138) is 6-(4-chlorophenyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]thieno[3,2-d]pyrimidin-4-one is O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2c(c1)OC[C@H](CN1CCCC1)O2.
What is the InChIKey of 6-(4-chlorophenyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is LXZGGZWBBGPVIA-IBGZPJMESA-N. The full InChI is InChI=1S/C25H22ClN3O3S/c26-17-5-3-16(4-6-17)23-12-20-24(33-23)25(30)29(15-27-20)18-7-8-21-22(11-18)31-14-19(32-21)13-28-9-1-2-10-28/h3-8,11-12,15,19H,1-2,9-10,13-14H2/t19-/m0/s1.
What are the key properties of 6-(4-chlorophenyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]thieno[3,2-d]pyrimidin-4-one?
6-(4-chlorophenyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 479.99 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 11994138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).