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

C22H25N3O3S — CID 24687802

IUPACN-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-phenoxyethyl)propanamide
SMILESCN(CCOc1ccccc1)C(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C22H25N3O3S/c1-25(13-14-28-15-7-3-2-4-8-15)19(26)12-11-18-23-21(27)20-16-9-5-6-10-17(16)29-22(20)24-18/h2-4,7-8H,5-6,9-14H2,1H3,(H,23,24,27)
InChIKeyINNPSHZFFASYGU-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.33
Rot. Bonds7

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

N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-phenoxyethyl)propanamide (PubChem CID 24687802) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 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-(2-phenoxyethyl)propanamide.

Molecular Properties

Compound NameN-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-phenoxyethyl)propanamide
PubChem CID24687802
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC NameN-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-phenoxyethyl)propanamide
SMILESCN(CCOc1ccccc1)C(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C22H25N3O3S/c1-25(13-14-28-15-7-3-2-4-8-15)19(26)12-11-18-23-21(27)20-16-9-5-6-10-17(16)29-22(20)24-18/h2-4,7-8H,5-6,9-14H2,1H3,(H,23,24,27)
InChIKeyINNPSHZFFASYGU-UHFFFAOYSA-N
XLogP3.33
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.33
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-(2-phenoxyethyl)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-(2-phenoxyethyl)propanamide (CID 24687802) is N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-phenoxyethyl)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-(2-phenoxyethyl)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-(2-phenoxyethyl)propanamide is CN(CCOc1ccccc1)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-(2-phenoxyethyl)propanamide?
The InChIKey is INNPSHZFFASYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-25(13-14-28-15-7-3-2-4-8-15)19(26)12-11-18-23-21(27)20-16-9-5-6-10-17(16)29-22(20)24-18/h2-4,7-8H,5-6,9-14H2,1H3,(H,23,24,27).
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-(2-phenoxyethyl)propanamide?
N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-phenoxyethyl)propanamide has a molecular weight of 411.53 g/mol, XLogP of 3.33, 7 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-(2-phenoxyethyl)propanamide is sourced from PubChem (CID 24687802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).