N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(pyridin-3-ylmethyl)propanamide

C20H22N4O2S — CID 86932668

IUPACN-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(pyridin-3-ylmethyl)propanamide
SMILESCN(Cc1cccnc1)C(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C20H22N4O2S/c1-24(12-13-5-4-10-21-11-13)17(25)9-8-16-22-19(26)18-14-6-2-3-7-15(14)27-20(18)23-16/h4-5,10-11H,2-3,6-9,12H2,1H3,(H,22,23,26)
InChIKeyJHAQRRUVWIBNJG-UHFFFAOYSA-N
MW382.49 g/mol
LogP2.85
Rot. Bonds5

About N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(pyridin-3-ylmethyl)propanamide

N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 86932668) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

Compound NameN-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(pyridin-3-ylmethyl)propanamide
PubChem CID86932668
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC NameN-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(pyridin-3-ylmethyl)propanamide
SMILESCN(Cc1cccnc1)C(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C20H22N4O2S/c1-24(12-13-5-4-10-21-11-13)17(25)9-8-16-22-19(26)18-14-6-2-3-7-15(14)27-20(18)23-16/h4-5,10-11H,2-3,6-9,12H2,1H3,(H,22,23,26)
InChIKeyJHAQRRUVWIBNJG-UHFFFAOYSA-N
XLogP2.85
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(pyridin-3-ylmethyl)propanamide?
The IUPAC name of N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(pyridin-3-ylmethyl)propanamide (CID 86932668) is N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(pyridin-3-ylmethyl)propanamide.
What is the SMILES notation for N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(pyridin-3-ylmethyl)propanamide?
The canonical SMILES for N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(pyridin-3-ylmethyl)propanamide is CN(Cc1cccnc1)C(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3.
What is the InChIKey of N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(pyridin-3-ylmethyl)propanamide?
The InChIKey is JHAQRRUVWIBNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-24(12-13-5-4-10-21-11-13)17(25)9-8-16-22-19(26)18-14-6-2-3-7-15(14)27-20(18)23-16/h4-5,10-11H,2-3,6-9,12H2,1H3,(H,22,23,26).
What are the key properties of N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(pyridin-3-ylmethyl)propanamide?
N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 382.49 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 86932668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).