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

C21H23N3O2S — CID 7872398

IUPACN-(3-ethylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
SMILESCCc1cccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1
InChIInChI=1S/C21H23N3O2S/c1-2-13-6-5-7-14(12-13)22-18(25)11-10-17-23-20(26)19-15-8-3-4-9-16(15)27-21(19)24-17/h5-7,12H,2-4,8-11H2,1H3,(H,22,25)(H,23,24,26)
InChIKeyINYXHLZBNCBGGJ-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.00
Rot. Bonds5

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

N-(3-ethylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide (PubChem CID 7872398) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is N-(3-ethylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide.

Molecular Properties

Compound NameN-(3-ethylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
PubChem CID7872398
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC NameN-(3-ethylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
SMILESCCc1cccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1
InChIInChI=1S/C21H23N3O2S/c1-2-13-6-5-7-14(12-13)22-18(25)11-10-17-23-20(26)19-15-8-3-4-9-16(15)27-21(19)24-17/h5-7,12H,2-4,8-11H2,1H3,(H,22,25)(H,23,24,26)
InChIKeyINYXHLZBNCBGGJ-UHFFFAOYSA-N
XLogP4.00
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide?
The IUPAC name of N-(3-ethylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide (CID 7872398) is N-(3-ethylphenyl)-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-ethylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide?
The canonical SMILES for N-(3-ethylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide is CCc1cccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1.
What is the InChIKey of N-(3-ethylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide?
The InChIKey is INYXHLZBNCBGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-2-13-6-5-7-14(12-13)22-18(25)11-10-17-23-20(26)19-15-8-3-4-9-16(15)27-21(19)24-17/h5-7,12H,2-4,8-11H2,1H3,(H,22,25)(H,23,24,26).
What are the key properties of N-(3-ethylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide?
N-(3-ethylphenyl)-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 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide is sourced from PubChem (CID 7872398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).