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

C20H20N2O3S — CID 28895639

IUPAC3-[(2-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid
SMILESCCc1nc2sc3c(c2c(=O)n1Cc1cccc(C(=O)O)c1)CCCC3
InChIInChI=1S/C20H20N2O3S/c1-2-16-21-18-17(14-8-3-4-9-15(14)26-18)19(23)22(16)11-12-6-5-7-13(10-12)20(24)25/h5-7,10H,2-4,8-9,11H2,1H3,(H,24,25)
InChIKeyJARUKKQIBKHONT-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.65
Rot. Bonds4

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

3-[(2-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid (PubChem CID 28895639) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is 3-[(2-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid
PubChem CID28895639
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name3-[(2-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid
SMILESCCc1nc2sc3c(c2c(=O)n1Cc1cccc(C(=O)O)c1)CCCC3
InChIInChI=1S/C20H20N2O3S/c1-2-16-21-18-17(14-8-3-4-9-15(14)26-18)19(23)22(16)11-12-6-5-7-13(10-12)20(24)25/h5-7,10H,2-4,8-9,11H2,1H3,(H,24,25)
InChIKeyJARUKKQIBKHONT-UHFFFAOYSA-N
XLogP3.65
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(2-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic 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
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
(11-benzyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanylformic acid
CID 23827908
propan-2-yl 3-[[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate
CID 28530510
2-(chloromethyl)-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2113474
5-[(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)methyl]furan-2-carboxylic acid
CID 28895818
2-benzylsulfanyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3129010
2-(diethylaminomethyl)-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28695068
11-ethyl-10-phenacylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 1357432
(2S)-2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 2547587
3-[[10-[(3-chlorophenyl)methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl]methyl]benzonitrile
CID 110832736
2-ethyl-3-[(E)-(2-hydroxyphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 135547538

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid?
The IUPAC name of 3-[(2-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid (CID 28895639) is 3-[(2-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(2-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(2-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid is CCc1nc2sc3c(c2c(=O)n1Cc1cccc(C(=O)O)c1)CCCC3.
What is the InChIKey of 3-[(2-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid?
The InChIKey is JARUKKQIBKHONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-2-16-21-18-17(14-8-3-4-9-15(14)26-18)19(23)22(16)11-12-6-5-7-13(10-12)20(24)25/h5-7,10H,2-4,8-9,11H2,1H3,(H,24,25).
What are the key properties of 3-[(2-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid?
3-[(2-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid has a molecular weight of 368.46 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid is sourced from PubChem (CID 28895639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).