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

C23H24N6O2S — CID 31917434

IUPACN-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
SMILESCCn1cnnc1-c1cccc(NC(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)c1
InChIInChI=1S/C23H24N6O2S/c1-2-28-14-25-27-21(28)15-6-5-7-16(12-15)26-19(30)10-11-29-13-24-22-20(23(29)31)17-8-3-4-9-18(17)32-22/h5-7,12-14H,2-4,8-11H2,1H3,(H,26,30)
InChIKeyVWWDOOZZXDGOCR-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.64
Rot. Bonds6

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

N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 31917434) has the molecular formula C23H24N6O2S and a molecular weight of 448.55 g/mol. Its IUPAC name is N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound NameN-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
PubChem CID31917434
Molecular FormulaC23H24N6O2S
Molecular Weight448.55 g/mol
Exact Mass448.17
IUPAC NameN-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
SMILESCCn1cnnc1-c1cccc(NC(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)c1
InChIInChI=1S/C23H24N6O2S/c1-2-28-14-25-27-21(28)15-6-5-7-16(12-15)26-19(30)10-11-29-13-24-22-20(23(29)31)17-8-3-4-9-18(17)32-22/h5-7,12-14H,2-4,8-11H2,1H3,(H,26,30)
InChIKeyVWWDOOZZXDGOCR-UHFFFAOYSA-N
XLogP3.64
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide with MolForge

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Related Compounds

N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 55857023
N-(3-chlorophenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 25478508
N-(3-methylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 7104057
N-(3,4-diethoxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 27895919
N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
CID 32576569
3-methyl-N-[4-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]phenyl]butanamide
CID 46541554
N-(4-chloro-3-fluorophenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 55796682
3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide
CID 46543664
N-(2,3-dichlorophenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 24529447
N-(3-methoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 1091394
N-(2,5-dimethoxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 17493210
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 33040663

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
The IUPAC name of N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide (CID 31917434) is N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide.
What is the SMILES notation for N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
The canonical SMILES for N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide is CCn1cnnc1-c1cccc(NC(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)c1.
What is the InChIKey of N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
The InChIKey is VWWDOOZZXDGOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2S/c1-2-28-14-25-27-21(28)15-6-5-7-16(12-15)26-19(30)10-11-29-13-24-22-20(23(29)31)17-8-3-4-9-18(17)32-22/h5-7,12-14H,2-4,8-11H2,1H3,(H,26,30).
What are the key properties of N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 448.55 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 31917434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).