sodium 2-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid

C17H15N3NaO2S+ — CID 22719601

IUPACsodium 2-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1csc2ncnc(NC3Cc4ccc(C(=O)O)cc4C3)c12.[Na+]
InChIInChI=1S/C17H15N3O2S.Na/c1-9-7-23-16-14(9)15(18-8-19-16)20-13-5-10-2-3-11(17(21)22)4-12(10)6-13;/h2-4,7-8,13H,5-6H2,1H3,(H,21,22)(H,18,19,20);/q;+1
InChIKeyYYRKYAVXDVDLQM-UHFFFAOYSA-N
MW348.38 g/mol
LogP0.28
Rot. Bonds3

About sodium 2-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid

sodium 2-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 22719601) has the molecular formula C17H15N3NaO2S+ and a molecular weight of 348.38 g/mol. Its IUPAC name is sodium 2-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Namesodium 2-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID22719601
Molecular FormulaC17H15N3NaO2S+
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Namesodium 2-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1csc2ncnc(NC3Cc4ccc(C(=O)O)cc4C3)c12.[Na+]
InChIInChI=1S/C17H15N3O2S.Na/c1-9-7-23-16-14(9)15(18-8-19-16)20-13-5-10-2-3-11(17(21)22)4-12(10)6-13;/h2-4,7-8,13H,5-6H2,1H3,(H,21,22)(H,18,19,20);/q;+1
InChIKeyYYRKYAVXDVDLQM-UHFFFAOYSA-N
XLogP0.28
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol
CID 123828664
N-(4-ethylcyclohexyl)-5-methylthieno[2,3-d]pyrimidin-4-amine
CID 59232479
N-[4-(2-aminoethyl)cyclohexyl]-5-methylthieno[2,3-d]pyrimidin-4-amine
CID 143957177
3-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-methylbenzoic acid
CID 21012436
N-[4-[2-(dimethylamino)ethoxy]cyclohexyl]-5-methylthieno[2,3-d]pyrimidin-4-amine
CID 143957207
4-methyl-2-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]pentanoic acid
CID 122062465
4-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 21012326
6-(2,3-dihydro-1H-inden-2-ylamino)pyridine-3-carboxylic acid
CID 114009300
N-benzyl-5-methylthieno[2,3-d]pyrimidin-4-amine
CID 68604925
1-[4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 39967644
2-(dimethylamino)-2,3-dihydro-1H-indene-5-carboxylic acid
CID 105457500
3-[[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-3-phenylcyclobutan-1-ol
CID 138054558

Frequently Asked Questions

What is the IUPAC name of sodium 2-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of sodium 2-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 22719601) is sodium 2-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for sodium 2-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for sodium 2-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1csc2ncnc(NC3Cc4ccc(C(=O)O)cc4C3)c12.[Na+].
What is the InChIKey of sodium 2-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is YYRKYAVXDVDLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S.Na/c1-9-7-23-16-14(9)15(18-8-19-16)20-13-5-10-2-3-11(17(21)22)4-12(10)6-13;/h2-4,7-8,13H,5-6H2,1H3,(H,21,22)(H,18,19,20);/q;+1.
What are the key properties of sodium 2-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
sodium 2-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 348.38 g/mol, XLogP of 0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 22719601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).