3-[2-[4-(cyclopropylamino)-3-methylthieno[3,2-d]pyrimidin-3-ium-7-yl]ethynyl]-4-methylbenzoic acid

C20H18N3O2S+ — CID 123823513

IUPAC3-[2-[4-(cyclopropylamino)-3-methylthieno[3,2-d]pyrimidin-3-ium-7-yl]ethynyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1C#Cc1csc2c(NC3CC3)[n+](C)cnc12
InChIInChI=1S/C20H17N3O2S/c1-12-3-4-14(20(24)25)9-13(12)5-6-15-10-26-18-17(15)21-11-23(2)19(18)22-16-7-8-16/h3-4,9-11,16H,7-8H2,1-2H3,(H,24,25)/p+1
InChIKeyAVQZGHWEAKNTQR-UHFFFAOYSA-O
MW364.45 g/mol
LogP3.10
Rot. Bonds3

About 3-[2-[4-(cyclopropylamino)-3-methylthieno[3,2-d]pyrimidin-3-ium-7-yl]ethynyl]-4-methylbenzoic acid

3-[2-[4-(cyclopropylamino)-3-methylthieno[3,2-d]pyrimidin-3-ium-7-yl]ethynyl]-4-methylbenzoic acid (PubChem CID 123823513) has the molecular formula C20H18N3O2S+ and a molecular weight of 364.45 g/mol. Its IUPAC name is 3-[2-[4-(cyclopropylamino)-3-methylthieno[3,2-d]pyrimidin-3-ium-7-yl]ethynyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[2-[4-(cyclopropylamino)-3-methylthieno[3,2-d]pyrimidin-3-ium-7-yl]ethynyl]-4-methylbenzoic acid
PubChem CID123823513
Molecular FormulaC20H18N3O2S+
Molecular Weight364.45 g/mol
Exact Mass364.11
IUPAC Name3-[2-[4-(cyclopropylamino)-3-methylthieno[3,2-d]pyrimidin-3-ium-7-yl]ethynyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1C#Cc1csc2c(NC3CC3)[n+](C)cnc12
InChIInChI=1S/C20H17N3O2S/c1-12-3-4-14(20(24)25)9-13(12)5-6-15-10-26-18-17(15)21-11-23(2)19(18)22-16-7-8-16/h3-4,9-11,16H,7-8H2,1-2H3,(H,24,25)/p+1
InChIKeyAVQZGHWEAKNTQR-UHFFFAOYSA-O
XLogP3.10
TPSA66.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[2-[4-(cyclopropylamino)-3-methylthieno[3,2-d]pyrimidin-3-ium-7-yl]ethynyl]-4-methylbenzoic acid with MolForge

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Related Compounds

3-amino-N-[3-[2-[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methylphenyl]-5-(trifluoromethyl)benzamide
CID 130182559
3-cyano-4-methylbenzoic acid
CID 10012188
4-methyl-3-[2-(5H-pyrrolo[2,3-b]pyrazin-3-yl)ethynyl]benzoic acid
CID 175167659
3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-cyclopropyl-4-methylbenzamide
CID 86292777
N-[1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]benzamide
CID 172898892
3-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-N-cyclopropyl-4-methylbenzamide
CID 86292960
3-(3-hydroxyprop-1-ynyl)-4-methyl-N-(1-methylpiperidin-3-yl)benzamide
CID 81458784
4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzoic acid
CID 90305940
4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-methylbenzoic acid
CID 91397175
3-(3-aminoprop-1-ynyl)-N-(2-cyclopropylethyl)-4-methylbenzamide
CID 81475974
4-[[6-(cyclopentylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193209
4-[(3-chloro-4-methylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63194787

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(cyclopropylamino)-3-methylthieno[3,2-d]pyrimidin-3-ium-7-yl]ethynyl]-4-methylbenzoic acid?
The IUPAC name of 3-[2-[4-(cyclopropylamino)-3-methylthieno[3,2-d]pyrimidin-3-ium-7-yl]ethynyl]-4-methylbenzoic acid (CID 123823513) is 3-[2-[4-(cyclopropylamino)-3-methylthieno[3,2-d]pyrimidin-3-ium-7-yl]ethynyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[2-[4-(cyclopropylamino)-3-methylthieno[3,2-d]pyrimidin-3-ium-7-yl]ethynyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[2-[4-(cyclopropylamino)-3-methylthieno[3,2-d]pyrimidin-3-ium-7-yl]ethynyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1C#Cc1csc2c(NC3CC3)[n+](C)cnc12.
What is the InChIKey of 3-[2-[4-(cyclopropylamino)-3-methylthieno[3,2-d]pyrimidin-3-ium-7-yl]ethynyl]-4-methylbenzoic acid?
The InChIKey is AVQZGHWEAKNTQR-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H17N3O2S/c1-12-3-4-14(20(24)25)9-13(12)5-6-15-10-26-18-17(15)21-11-23(2)19(18)22-16-7-8-16/h3-4,9-11,16H,7-8H2,1-2H3,(H,24,25)/p+1.
What are the key properties of 3-[2-[4-(cyclopropylamino)-3-methylthieno[3,2-d]pyrimidin-3-ium-7-yl]ethynyl]-4-methylbenzoic acid?
3-[2-[4-(cyclopropylamino)-3-methylthieno[3,2-d]pyrimidin-3-ium-7-yl]ethynyl]-4-methylbenzoic acid has a molecular weight of 364.45 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(cyclopropylamino)-3-methylthieno[3,2-d]pyrimidin-3-ium-7-yl]ethynyl]-4-methylbenzoic acid is sourced from PubChem (CID 123823513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).