4-(4-oxo-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)butanoic acid

C17H22N2O3S — CID 28896730

IUPAC4-(4-oxo-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)butanoic acid
SMILESCCCc1nc2sc3c(c2c(=O)n1CCCC(=O)O)CCCC3
InChIInChI=1S/C17H22N2O3S/c1-2-6-13-18-16-15(11-7-3-4-8-12(11)23-16)17(22)19(13)10-5-9-14(20)21/h2-10H2,1H3,(H,20,21)
InChIKeyDCTODRAABQDSFV-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.15
Rot. Bonds6

About 4-(4-oxo-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)butanoic acid

4-(4-oxo-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)butanoic acid (PubChem CID 28896730) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 4-(4-oxo-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(4-oxo-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)butanoic acid
PubChem CID28896730
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name4-(4-oxo-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)butanoic acid
SMILESCCCc1nc2sc3c(c2c(=O)n1CCCC(=O)O)CCCC3
InChIInChI=1S/C17H22N2O3S/c1-2-6-13-18-16-15(11-7-3-4-8-12(11)23-16)17(22)19(13)10-5-9-14(20)21/h2-10H2,1H3,(H,20,21)
InChIKeyDCTODRAABQDSFV-UHFFFAOYSA-N
XLogP3.15
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(4-oxo-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)butanoic acid with MolForge

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Related Compounds

4-[(4-oxo-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid
CID 28895467
3-[2-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanoic acid
CID 28900385
3-butyl-2-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42534140
4-butyl-5-methylsulfanyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 3803695
2-(chloromethyl)-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2113474
2-[(12-oxo-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 2521129
2-(diethylaminomethyl)-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28695068
4-[[10-(2-methoxyethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl]methyl]benzoic acid
CID 28895416
4-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)butanoic acid
CID 28888447
13-propyl-8,12-dithia-10,14,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one
CID 16724397
2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid
CID 3135954
2-phenyl-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28529540

Frequently Asked Questions

What is the IUPAC name of 4-(4-oxo-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)butanoic acid?
The IUPAC name of 4-(4-oxo-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)butanoic acid (CID 28896730) is 4-(4-oxo-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)butanoic acid.
What is the SMILES notation for 4-(4-oxo-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)butanoic acid?
The canonical SMILES for 4-(4-oxo-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)butanoic acid is CCCc1nc2sc3c(c2c(=O)n1CCCC(=O)O)CCCC3.
What is the InChIKey of 4-(4-oxo-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)butanoic acid?
The InChIKey is DCTODRAABQDSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-2-6-13-18-16-15(11-7-3-4-8-12(11)23-16)17(22)19(13)10-5-9-14(20)21/h2-10H2,1H3,(H,20,21).
What are the key properties of 4-(4-oxo-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)butanoic acid?
4-(4-oxo-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)butanoic acid has a molecular weight of 334.44 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-oxo-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)butanoic acid is sourced from PubChem (CID 28896730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).