3-[(3-methoxyphenyl)methyl]-7-(2-pyridin-3-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C25H26N4O2S — CID 121313525

IUPAC3-[(3-methoxyphenyl)methyl]-7-(2-pyridin-3-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1cccc(Cn2cnc3sc4c(c3c2=O)CCC(NCCc2cccnc2)C4)c1
InChIInChI=1S/C25H26N4O2S/c1-31-20-6-2-4-18(12-20)15-29-16-28-24-23(25(29)30)21-8-7-19(13-22(21)32-24)27-11-9-17-5-3-10-26-14-17/h2-6,10,12,14,16,19,27H,7-9,11,13,15H2,1H3
InChIKeyIJMHTDPTKLQDSI-UHFFFAOYSA-N
MW446.58 g/mol
LogP3.60
Rot. Bonds7

About 3-[(3-methoxyphenyl)methyl]-7-(2-pyridin-3-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-[(3-methoxyphenyl)methyl]-7-(2-pyridin-3-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 121313525) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is 3-[(3-methoxyphenyl)methyl]-7-(2-pyridin-3-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(3-methoxyphenyl)methyl]-7-(2-pyridin-3-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID121313525
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC Name3-[(3-methoxyphenyl)methyl]-7-(2-pyridin-3-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1cccc(Cn2cnc3sc4c(c3c2=O)CCC(NCCc2cccnc2)C4)c1
InChIInChI=1S/C25H26N4O2S/c1-31-20-6-2-4-18(12-20)15-29-16-28-24-23(25(29)30)21-8-7-19(13-22(21)32-24)27-11-9-17-5-3-10-26-14-17/h2-6,10,12,14,16,19,27H,7-9,11,13,15H2,1H3
InChIKeyIJMHTDPTKLQDSI-UHFFFAOYSA-N
XLogP3.60
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyphenyl)methyl]-7-(2-pyridin-3-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(3-methoxyphenyl)methyl]-7-(2-pyridin-3-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 121313525) is 3-[(3-methoxyphenyl)methyl]-7-(2-pyridin-3-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(3-methoxyphenyl)methyl]-7-(2-pyridin-3-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(3-methoxyphenyl)methyl]-7-(2-pyridin-3-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1cccc(Cn2cnc3sc4c(c3c2=O)CCC(NCCc2cccnc2)C4)c1.
What is the InChIKey of 3-[(3-methoxyphenyl)methyl]-7-(2-pyridin-3-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is IJMHTDPTKLQDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-31-20-6-2-4-18(12-20)15-29-16-28-24-23(25(29)30)21-8-7-19(13-22(21)32-24)27-11-9-17-5-3-10-26-14-17/h2-6,10,12,14,16,19,27H,7-9,11,13,15H2,1H3.
What are the key properties of 3-[(3-methoxyphenyl)methyl]-7-(2-pyridin-3-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-[(3-methoxyphenyl)methyl]-7-(2-pyridin-3-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 446.58 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyphenyl)methyl]-7-(2-pyridin-3-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 121313525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).