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

C21H23N3O2S — CID 7901316

IUPACN-(3,5-dimethylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
SMILESCc1cc(C)cc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1
InChIInChI=1S/C21H23N3O2S/c1-12-9-13(2)11-14(10-12)22-18(25)8-7-17-23-20(26)19-15-5-3-4-6-16(15)27-21(19)24-17/h9-11H,3-8H2,1-2H3,(H,22,25)(H,23,24,26)
InChIKeyHGXMLGSUGNEINU-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.05
Rot. Bonds4

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

N-(3,5-dimethylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide (PubChem CID 7901316) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
PubChem CID7901316
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC NameN-(3,5-dimethylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
SMILESCc1cc(C)cc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1
InChIInChI=1S/C21H23N3O2S/c1-12-9-13(2)11-14(10-12)22-18(25)8-7-17-23-20(26)19-15-5-3-4-6-16(15)27-21(19)24-17/h9-11H,3-8H2,1-2H3,(H,22,25)(H,23,24,26)
InChIKeyHGXMLGSUGNEINU-UHFFFAOYSA-N
XLogP4.05
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide?
The IUPAC name of N-(3,5-dimethylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide (CID 7901316) is N-(3,5-dimethylphenyl)-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-(3,5-dimethylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide is Cc1cc(C)cc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide?
The InChIKey is HGXMLGSUGNEINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-12-9-13(2)11-14(10-12)22-18(25)8-7-17-23-20(26)19-15-5-3-4-6-16(15)27-21(19)24-17/h9-11H,3-8H2,1-2H3,(H,22,25)(H,23,24,26).
What are the key properties of N-(3,5-dimethylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide?
N-(3,5-dimethylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide has a molecular weight of 381.50 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide is sourced from PubChem (CID 7901316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).