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

C20H21N3O2S — CID 17453471

IUPACN-(3-methylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
SMILESCc1cccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1
InChIInChI=1S/C20H21N3O2S/c1-12-5-4-6-13(11-12)21-17(24)10-9-16-22-19(25)18-14-7-2-3-8-15(14)26-20(18)23-16/h4-6,11H,2-3,7-10H2,1H3,(H,21,24)(H,22,23,25)
InChIKeyXBOUPVCWDZFMCV-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.74
Rot. Bonds4

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

N-(3-methylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide (PubChem CID 17453471) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is N-(3-methylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
PubChem CID17453471
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC NameN-(3-methylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
SMILESCc1cccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1
InChIInChI=1S/C20H21N3O2S/c1-12-5-4-6-13(11-12)21-17(24)10-9-16-22-19(25)18-14-7-2-3-8-15(14)26-20(18)23-16/h4-6,11H,2-3,7-10H2,1H3,(H,21,24)(H,22,23,25)
InChIKeyXBOUPVCWDZFMCV-UHFFFAOYSA-N
XLogP3.74
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide?
The IUPAC name of N-(3-methylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide (CID 17453471) is N-(3-methylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide.
What is the SMILES notation for N-(3-methylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide?
The canonical SMILES for N-(3-methylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide is Cc1cccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1.
What is the InChIKey of N-(3-methylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide?
The InChIKey is XBOUPVCWDZFMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-12-5-4-6-13(11-12)21-17(24)10-9-16-22-19(25)18-14-7-2-3-8-15(14)26-20(18)23-16/h4-6,11H,2-3,7-10H2,1H3,(H,21,24)(H,22,23,25).
What are the key properties of N-(3-methylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide?
N-(3-methylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide has a molecular weight of 367.47 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide is sourced from PubChem (CID 17453471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).