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

C28H29N5OS — CID 121313619

IUPAC3-(naphthalen-1-ylmethyl)-7-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1nn(C)c(C)c1CNC1CCc2c(sc3ncn(Cc4cccc5ccccc45)c(=O)c23)C1
InChIInChI=1S/C28H29N5OS/c1-17-24(18(2)32(3)31-17)14-29-21-11-12-23-25(13-21)35-27-26(23)28(34)33(16-30-27)15-20-9-6-8-19-7-4-5-10-22(19)20/h4-10,16,21,29H,11-15H2,1-3H3
InChIKeySUWXFWFRGGGLGI-UHFFFAOYSA-N
MW483.64 g/mol
LogP4.66
Rot. Bonds5

About 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

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 (PubChem CID 121313619) has the molecular formula C28H29N5OS and a molecular weight of 483.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(naphthalen-1-ylmethyl)-7-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID121313619
Molecular FormulaC28H29N5OS
Molecular Weight483.64 g/mol
Exact Mass483.21
IUPAC Name3-(naphthalen-1-ylmethyl)-7-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1nn(C)c(C)c1CNC1CCc2c(sc3ncn(Cc4cccc5ccccc45)c(=O)c23)C1
InChIInChI=1S/C28H29N5OS/c1-17-24(18(2)32(3)31-17)14-29-21-11-12-23-25(13-21)35-27-26(23)28(34)33(16-30-27)15-20-9-6-8-19-7-4-5-10-22(19)20/h4-10,16,21,29H,11-15H2,1-3H3
InChIKeySUWXFWFRGGGLGI-UHFFFAOYSA-N
XLogP4.66
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.64
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

7-(cyclopropylamino)-3-(naphthalen-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 121313617
7-(naphthalen-1-ylmethylamino)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 118755980
(7R)-7-(benzylamino)-3-[(6-methyl-2-pyridinyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 125170626
(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
7-[(2,3-difluorophenyl)methylamino]-3-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45204110
(7S)-7-[(2,6-difluorophenyl)methylamino]-3-(quinolin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 30852634
(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-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
(7S)-3-[(2-methoxyphenyl)methyl]-7-(2-phenylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28811125
3-[2-(2-chlorophenyl)ethyl]-7-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45194193
7-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45249055

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nn(C)c(C)c1CNC1CCc2c(sc3ncn(Cc4cccc5ccccc45)c(=O)c23)C1.
What is the InChIKey of 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?
The InChIKey is SUWXFWFRGGGLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5OS/c1-17-24(18(2)32(3)31-17)14-29-21-11-12-23-25(13-21)35-27-26(23)28(34)33(16-30-27)15-20-9-6-8-19-7-4-5-10-22(19)20/h4-10,16,21,29H,11-15H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 483.64 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121313619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).