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

C29H28N4O2S — CID 121313574

IUPAC3-[(2-methoxynaphthalen-1-yl)methyl]-7-(2-pyridin-4-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CCC(NCCc1ccncc1)C3
InChIInChI=1S/C29H28N4O2S/c1-35-25-9-6-20-4-2-3-5-22(20)24(25)17-33-18-32-28-27(29(33)34)23-8-7-21(16-26(23)36-28)31-15-12-19-10-13-30-14-11-19/h2-6,9-11,13-14,18,21,31H,7-8,12,15-17H2,1H3
InChIKeyAKVMNLTVJKDWHZ-UHFFFAOYSA-N
MW496.64 g/mol
LogP4.75
Rot. Bonds7

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

3-[(2-methoxynaphthalen-1-yl)methyl]-7-(2-pyridin-4-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 121313574) has the molecular formula C29H28N4O2S and a molecular weight of 496.64 g/mol. Its IUPAC name is 3-[(2-methoxynaphthalen-1-yl)methyl]-7-(2-pyridin-4-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2-methoxynaphthalen-1-yl)methyl]-7-(2-pyridin-4-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID121313574
Molecular FormulaC29H28N4O2S
Molecular Weight496.64 g/mol
Exact Mass496.19
IUPAC Name3-[(2-methoxynaphthalen-1-yl)methyl]-7-(2-pyridin-4-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CCC(NCCc1ccncc1)C3
InChIInChI=1S/C29H28N4O2S/c1-35-25-9-6-20-4-2-3-5-22(20)24(25)17-33-18-32-28-27(29(33)34)23-8-7-21(16-26(23)36-28)31-15-12-19-10-13-30-14-11-19/h2-6,9-11,13-14,18,21,31H,7-8,12,15-17H2,1H3
InChIKeyAKVMNLTVJKDWHZ-UHFFFAOYSA-N
XLogP4.75
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.64
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(2-methoxynaphthalen-1-yl)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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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxynaphthalen-1-yl)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-methoxynaphthalen-1-yl)methyl]-7-(2-pyridin-4-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 121313574) is 3-[(2-methoxynaphthalen-1-yl)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-methoxynaphthalen-1-yl)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-methoxynaphthalen-1-yl)methyl]-7-(2-pyridin-4-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CCC(NCCc1ccncc1)C3.
What is the InChIKey of 3-[(2-methoxynaphthalen-1-yl)methyl]-7-(2-pyridin-4-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is AKVMNLTVJKDWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O2S/c1-35-25-9-6-20-4-2-3-5-22(20)24(25)17-33-18-32-28-27(29(33)34)23-8-7-21(16-26(23)36-28)31-15-12-19-10-13-30-14-11-19/h2-6,9-11,13-14,18,21,31H,7-8,12,15-17H2,1H3.
What are the key properties of 3-[(2-methoxynaphthalen-1-yl)methyl]-7-(2-pyridin-4-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-[(2-methoxynaphthalen-1-yl)methyl]-7-(2-pyridin-4-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 496.64 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxynaphthalen-1-yl)methyl]-7-(2-pyridin-4-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 121313574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).