7-[2-(cyclohexen-1-yl)ethylamino]-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C24H28N4OS — CID 45190823

IUPAC7-[2-(cyclohexen-1-yl)ethylamino]-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2ncn1Cc1ccccn1)CC(NCCC1=CCCCC1)CC3
InChIInChI=1S/C24H28N4OS/c29-24-22-20-10-9-18(26-13-11-17-6-2-1-3-7-17)14-21(20)30-23(22)27-16-28(24)15-19-8-4-5-12-25-19/h4-6,8,12,16,18,26H,1-3,7,9-11,13-15H2
InChIKeyAFYSAGJTUVURNN-UHFFFAOYSA-N
MW420.58 g/mol
LogP4.24
Rot. Bonds6

About 7-[2-(cyclohexen-1-yl)ethylamino]-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

7-[2-(cyclohexen-1-yl)ethylamino]-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 45190823) has the molecular formula C24H28N4OS and a molecular weight of 420.58 g/mol. Its IUPAC name is 7-[2-(cyclohexen-1-yl)ethylamino]-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[2-(cyclohexen-1-yl)ethylamino]-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID45190823
Molecular FormulaC24H28N4OS
Molecular Weight420.58 g/mol
Exact Mass420.20
IUPAC Name7-[2-(cyclohexen-1-yl)ethylamino]-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2ncn1Cc1ccccn1)CC(NCCC1=CCCCC1)CC3
InChIInChI=1S/C24H28N4OS/c29-24-22-20-10-9-18(26-13-11-17-6-2-1-3-7-17)14-21(20)30-23(22)27-16-28(24)15-19-8-4-5-12-25-19/h4-6,8,12,16,18,26H,1-3,7,9-11,13-15H2
InChIKeyAFYSAGJTUVURNN-UHFFFAOYSA-N
XLogP4.24
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

7-(cyclooctylamino)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45193016
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
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-(3-methylbutyl)-7-(2-pyridin-4-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45199579
3-[(2-chlorophenyl)methyl]-7-[2-(3-fluorophenyl)ethylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45195377
3-[(2-methoxyphenyl)methyl]-7-(3-methylsulfanylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45182224
3-[(2-methoxyphenyl)methyl]-7-(2-methylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45241172
7-[2-(4-fluorophenyl)ethylamino]-3-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 118756972
7-(cyclopropylamino)-3-(naphthalen-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 121313617
2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)amino]-2-phenylacetonitrile
CID 121313631

Frequently Asked Questions

What is the IUPAC name of 7-[2-(cyclohexen-1-yl)ethylamino]-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-[2-(cyclohexen-1-yl)ethylamino]-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 45190823) is 7-[2-(cyclohexen-1-yl)ethylamino]-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-[2-(cyclohexen-1-yl)ethylamino]-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-[2-(cyclohexen-1-yl)ethylamino]-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1c2c3c(sc2ncn1Cc1ccccn1)CC(NCCC1=CCCCC1)CC3.
What is the InChIKey of 7-[2-(cyclohexen-1-yl)ethylamino]-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is AFYSAGJTUVURNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4OS/c29-24-22-20-10-9-18(26-13-11-17-6-2-1-3-7-17)14-21(20)30-23(22)27-16-28(24)15-19-8-4-5-12-25-19/h4-6,8,12,16,18,26H,1-3,7,9-11,13-15H2.
What are the key properties of 7-[2-(cyclohexen-1-yl)ethylamino]-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
7-[2-(cyclohexen-1-yl)ethylamino]-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 420.58 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(cyclohexen-1-yl)ethylamino]-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 45190823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).