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

C28H26N4O2S — CID 121313577

IUPAC3-[(2-methoxynaphthalen-1-yl)methyl]-7-(pyridin-4-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CCC(NCc1ccncc1)C3
InChIInChI=1S/C28H26N4O2S/c1-34-24-9-6-19-4-2-3-5-21(19)23(24)16-32-17-31-27-26(28(32)33)22-8-7-20(14-25(22)35-27)30-15-18-10-12-29-13-11-18/h2-6,9-13,17,20,30H,7-8,14-16H2,1H3
InChIKeyCCWKZCSYTRMKET-UHFFFAOYSA-N
MW482.61 g/mol
LogP4.71
Rot. Bonds6

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

3-[(2-methoxynaphthalen-1-yl)methyl]-7-(pyridin-4-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 121313577) has the molecular formula C28H26N4O2S and a molecular weight of 482.61 g/mol. Its IUPAC name is 3-[(2-methoxynaphthalen-1-yl)methyl]-7-(pyridin-4-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2-methoxynaphthalen-1-yl)methyl]-7-(pyridin-4-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID121313577
Molecular FormulaC28H26N4O2S
Molecular Weight482.61 g/mol
Exact Mass482.18
IUPAC Name3-[(2-methoxynaphthalen-1-yl)methyl]-7-(pyridin-4-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CCC(NCc1ccncc1)C3
InChIInChI=1S/C28H26N4O2S/c1-34-24-9-6-19-4-2-3-5-21(19)23(24)16-32-17-31-27-26(28(32)33)22-8-7-20(14-25(22)35-27)30-15-18-10-12-29-13-11-18/h2-6,9-13,17,20,30H,7-8,14-16H2,1H3
InChIKeyCCWKZCSYTRMKET-UHFFFAOYSA-N
XLogP4.71
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxynaphthalen-1-yl)methyl]-7-(pyridin-4-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(2-methoxynaphthalen-1-yl)methyl]-7-(pyridin-4-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 121313577) is 3-[(2-methoxynaphthalen-1-yl)methyl]-7-(pyridin-4-ylmethylamino)-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-(pyridin-4-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(2-methoxynaphthalen-1-yl)methyl]-7-(pyridin-4-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CCC(NCc1ccncc1)C3.
What is the InChIKey of 3-[(2-methoxynaphthalen-1-yl)methyl]-7-(pyridin-4-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is CCWKZCSYTRMKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O2S/c1-34-24-9-6-19-4-2-3-5-21(19)23(24)16-32-17-31-27-26(28(32)33)22-8-7-20(14-25(22)35-27)30-15-18-10-12-29-13-11-18/h2-6,9-13,17,20,30H,7-8,14-16H2,1H3.
What are the key properties of 3-[(2-methoxynaphthalen-1-yl)methyl]-7-(pyridin-4-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-[(2-methoxynaphthalen-1-yl)methyl]-7-(pyridin-4-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 482.61 g/mol, XLogP of 4.71, 6 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-(pyridin-4-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 121313577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).