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

C19H18N2O3S — CID 5018360

IUPAC4-(7-ethyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)benzoic acid
SMILESCCC1CCc2c(sc3nc(-c4ccc(C(=O)O)cc4)[nH]c(=O)c23)C1
InChIInChI=1S/C19H18N2O3S/c1-2-10-3-8-13-14(9-10)25-18-15(13)17(22)20-16(21-18)11-4-6-12(7-5-11)19(23)24/h4-7,10H,2-3,8-9H2,1H3,(H,23,24)(H,20,21,22)
InChIKeyXHGCRGNOUURQTN-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.86
Rot. Bonds3

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

4-(7-ethyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)benzoic acid (PubChem CID 5018360) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is 4-(7-ethyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(7-ethyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)benzoic acid
PubChem CID5018360
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name4-(7-ethyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)benzoic acid
SMILESCCC1CCc2c(sc3nc(-c4ccc(C(=O)O)cc4)[nH]c(=O)c23)C1
InChIInChI=1S/C19H18N2O3S/c1-2-10-3-8-13-14(9-10)25-18-15(13)17(22)20-16(21-18)11-4-6-12(7-5-11)19(23)24/h4-7,10H,2-3,8-9H2,1H3,(H,23,24)(H,20,21,22)
InChIKeyXHGCRGNOUURQTN-UHFFFAOYSA-N
XLogP3.86
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethylphenyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 53268709
7-tert-butyl-2-(4-tert-butylphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 53268679
7-ethyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2928982
(7S)-7-tert-butyl-2-(3-ethoxy-4-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 136821330
2-[2-methoxy-4-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenoxy]acetic acid
CID 2927432
(7S)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2470414
7-tert-butyl-2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2916693
5-(4-ethoxyphenyl)-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
CID 1015949
10-(4-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 11702125
5-(4-ethoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 17017780
(7S)-2-[4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 51609530
ethyl 7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate
CID 3150775

Frequently Asked Questions

What is the IUPAC name of 4-(7-ethyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)benzoic acid?
The IUPAC name of 4-(7-ethyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)benzoic acid (CID 5018360) is 4-(7-ethyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)benzoic acid.
What is the SMILES notation for 4-(7-ethyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)benzoic acid?
The canonical SMILES for 4-(7-ethyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)benzoic acid is CCC1CCc2c(sc3nc(-c4ccc(C(=O)O)cc4)[nH]c(=O)c23)C1.
What is the InChIKey of 4-(7-ethyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)benzoic acid?
The InChIKey is XHGCRGNOUURQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-2-10-3-8-13-14(9-10)25-18-15(13)17(22)20-16(21-18)11-4-6-12(7-5-11)19(23)24/h4-7,10H,2-3,8-9H2,1H3,(H,23,24)(H,20,21,22).
What are the key properties of 4-(7-ethyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)benzoic acid?
4-(7-ethyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)benzoic acid has a molecular weight of 354.43 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-ethyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)benzoic acid is sourced from PubChem (CID 5018360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).