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

C30H29N3O2S — CID 121313578

IUPAC3-[(2-methoxynaphthalen-1-yl)methyl]-7-(1-phenylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CCC(NC(C)c1ccccc1)C3
InChIInChI=1S/C30H29N3O2S/c1-19(20-8-4-3-5-9-20)32-22-13-14-24-27(16-22)36-29-28(24)30(34)33(18-31-29)17-25-23-11-7-6-10-21(23)12-15-26(25)35-2/h3-12,15,18-19,22,32H,13-14,16-17H2,1-2H3
InChIKeyDZCZGMIAPWAFQE-UHFFFAOYSA-N
MW495.65 g/mol
LogP5.88
Rot. Bonds6

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

3-[(2-methoxynaphthalen-1-yl)methyl]-7-(1-phenylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 121313578) has the molecular formula C30H29N3O2S and a molecular weight of 495.65 g/mol. Its IUPAC name is 3-[(2-methoxynaphthalen-1-yl)methyl]-7-(1-phenylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2-methoxynaphthalen-1-yl)methyl]-7-(1-phenylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID121313578
Molecular FormulaC30H29N3O2S
Molecular Weight495.65 g/mol
Exact Mass495.20
IUPAC Name3-[(2-methoxynaphthalen-1-yl)methyl]-7-(1-phenylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CCC(NC(C)c1ccccc1)C3
InChIInChI=1S/C30H29N3O2S/c1-19(20-8-4-3-5-9-20)32-22-13-14-24-27(16-22)36-29-28(24)30(34)33(18-31-29)17-25-23-11-7-6-10-21(23)12-15-26(25)35-2/h3-12,15,18-19,22,32H,13-14,16-17H2,1-2H3
InChIKeyDZCZGMIAPWAFQE-UHFFFAOYSA-N
XLogP5.88
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.65
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(7S)-3-[(2-methoxynaphthalen-1-yl)methyl]-7-(2-methylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26353435
3-[(2-methoxynaphthalen-1-yl)methyl]-7-(oxolan-2-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 121313582
(7R)-3-[(2-methoxynaphthalen-1-yl)methyl]-7-(pyridin-3-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 30851915
3-[(2-methoxyphenyl)methyl]-7-(2-methylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45241172
3-benzyl-7-(2-methylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 56860567
2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)amino]-2-phenylacetonitrile
CID 121313631
(7S)-3-[(2-methoxyphenyl)methyl]-7-(2-phenylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28811125
7-(cyclopropylamino)-3-(naphthalen-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 121313617
3-[(2-methoxyphenyl)methyl]-7-(3-methylsulfanylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45182224
3-(naphthalen-1-ylmethyl)-7-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 121313619
7-(cyclohexylmethylamino)-3-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 121313518
7-(naphthalen-1-ylmethylamino)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 118755980

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxynaphthalen-1-yl)methyl]-7-(1-phenylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(2-methoxynaphthalen-1-yl)methyl]-7-(1-phenylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 121313578) is 3-[(2-methoxynaphthalen-1-yl)methyl]-7-(1-phenylethylamino)-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-(1-phenylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(2-methoxynaphthalen-1-yl)methyl]-7-(1-phenylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CCC(NC(C)c1ccccc1)C3.
What is the InChIKey of 3-[(2-methoxynaphthalen-1-yl)methyl]-7-(1-phenylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is DZCZGMIAPWAFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O2S/c1-19(20-8-4-3-5-9-20)32-22-13-14-24-27(16-22)36-29-28(24)30(34)33(18-31-29)17-25-23-11-7-6-10-21(23)12-15-26(25)35-2/h3-12,15,18-19,22,32H,13-14,16-17H2,1-2H3.
What are the key properties of 3-[(2-methoxynaphthalen-1-yl)methyl]-7-(1-phenylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-[(2-methoxynaphthalen-1-yl)methyl]-7-(1-phenylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 495.65 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxynaphthalen-1-yl)methyl]-7-(1-phenylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 121313578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).