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

C25H26N4O2S — CID 121313537

IUPAC3-[(2-methoxyphenyl)methyl]-7-(2-pyridin-4-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccccc1Cn1cnc2sc3c(c2c1=O)CCC(NCCc1ccncc1)C3
InChIInChI=1S/C25H26N4O2S/c1-31-21-5-3-2-4-18(21)15-29-16-28-24-23(25(29)30)20-7-6-19(14-22(20)32-24)27-13-10-17-8-11-26-12-9-17/h2-5,8-9,11-12,16,19,27H,6-7,10,13-15H2,1H3
InChIKeyQETZEBPRKKZNCD-UHFFFAOYSA-N
MW446.58 g/mol
LogP3.60
Rot. Bonds7

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

3-[(2-methoxyphenyl)methyl]-7-(2-pyridin-4-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 121313537) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is 3-[(2-methoxyphenyl)methyl]-7-(2-pyridin-4-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2-methoxyphenyl)methyl]-7-(2-pyridin-4-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID121313537
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC Name3-[(2-methoxyphenyl)methyl]-7-(2-pyridin-4-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccccc1Cn1cnc2sc3c(c2c1=O)CCC(NCCc1ccncc1)C3
InChIInChI=1S/C25H26N4O2S/c1-31-21-5-3-2-4-18(21)15-29-16-28-24-23(25(29)30)20-7-6-19(14-22(20)32-24)27-13-10-17-8-11-26-12-9-17/h2-5,8-9,11-12,16,19,27H,6-7,10,13-15H2,1H3
InChIKeyQETZEBPRKKZNCD-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

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

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Related Compounds

5-(4-Methoxyphenyl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 54585406
6-(2-Amino-4-pyridinyl)-3-[(3-methoxyphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 156021995
5-(4-Methoxyphenyl)-13-(prop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 23634326
3-((2-methoxynaphthalen-1-yl)methyl)-7-((pyridin-3-ylmethyl)amino)-5,6,7,8-tetrahydrobenzo(4,5)thieno(2,3-d)pyrimidin-4(3H)-one
CID 45168044
5-(3-Fluoro-4-methoxyphenyl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 54582494
2-{[(2E)-3-(4-Methoxyphenyl)-2-propenoyl]amino}-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1296836
2-((Phenoxyacetyl)amino)-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2181154
N-(4-ethoxyphenyl)-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3364511
7-(4-fluoro-2-methoxyphenyl)-2-pyridin-4-yl-5H-thieno[3,2-c]pyridin-4-one
CID 56677280
3-Ethyl-7-(2-methoxy-4-pyridinyl)-2-(propan-2-ylamino)thieno[3,2-d]pyrimidin-4-one
CID 118729747
3-[(3-Methoxyphenyl)methyl]-6-pyridin-4-ylthieno[2,3-d]pyrimidin-4-one
CID 156018061
6-(2-Amino-4-pyridinyl)-3-[(4-methoxyphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 156018822

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxyphenyl)methyl]-7-(2-pyridin-4-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(2-methoxyphenyl)methyl]-7-(2-pyridin-4-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 121313537) is 3-[(2-methoxyphenyl)methyl]-7-(2-pyridin-4-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(2-methoxyphenyl)methyl]-7-(2-pyridin-4-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(2-methoxyphenyl)methyl]-7-(2-pyridin-4-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1ccccc1Cn1cnc2sc3c(c2c1=O)CCC(NCCc1ccncc1)C3.
What is the InChIKey of 3-[(2-methoxyphenyl)methyl]-7-(2-pyridin-4-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is QETZEBPRKKZNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-31-21-5-3-2-4-18(21)15-29-16-28-24-23(25(29)30)20-7-6-19(14-22(20)32-24)27-13-10-17-8-11-26-12-9-17/h2-5,8-9,11-12,16,19,27H,6-7,10,13-15H2,1H3.
What are the key properties of 3-[(2-methoxyphenyl)methyl]-7-(2-pyridin-4-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-[(2-methoxyphenyl)methyl]-7-(2-pyridin-4-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-[(2-methoxyphenyl)methyl]-7-(2-pyridin-4-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 121313537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).