5-[4-[(2S)-2-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazin-1-yl]sulfonylthiophene-2-carboxylic acid

C19H23N5O4S3 — CID 174155204

IUPAC5-[4-[(2S)-2-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazin-1-yl]sulfonylthiophene-2-carboxylic acid
SMILESCc1csc2c(N[C@@H](C)CN3CCN(S(=O)(=O)c4ccc(C(=O)O)s4)CC3)ncnc12
InChIInChI=1S/C19H23N5O4S3/c1-12-10-29-17-16(12)20-11-21-18(17)22-13(2)9-23-5-7-24(8-6-23)31(27,28)15-4-3-14(30-15)19(25)26/h3-4,10-11,13H,5-9H2,1-2H3,(H,25,26)(H,20,21,22)/t13-/m0/s1
InChIKeyOWIGTHSNQOFOOG-ZDUSSCGKSA-N
MW481.63 g/mol
LogP2.57
Rot. Bonds7

About 5-[4-[(2S)-2-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazin-1-yl]sulfonylthiophene-2-carboxylic acid

5-[4-[(2S)-2-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazin-1-yl]sulfonylthiophene-2-carboxylic acid (PubChem CID 174155204) has the molecular formula C19H23N5O4S3 and a molecular weight of 481.63 g/mol. Its IUPAC name is 5-[4-[(2S)-2-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazin-1-yl]sulfonylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[(2S)-2-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazin-1-yl]sulfonylthiophene-2-carboxylic acid
PubChem CID174155204
Molecular FormulaC19H23N5O4S3
Molecular Weight481.63 g/mol
Exact Mass481.09
IUPAC Name5-[4-[(2S)-2-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazin-1-yl]sulfonylthiophene-2-carboxylic acid
SMILESCc1csc2c(N[C@@H](C)CN3CCN(S(=O)(=O)c4ccc(C(=O)O)s4)CC3)ncnc12
InChIInChI=1S/C19H23N5O4S3/c1-12-10-29-17-16(12)20-11-21-18(17)22-13(2)9-23-5-7-24(8-6-23)31(27,28)15-4-3-14(30-15)19(25)26/h3-4,10-11,13H,5-9H2,1-2H3,(H,25,26)(H,20,21,22)/t13-/m0/s1
InChIKeyOWIGTHSNQOFOOG-ZDUSSCGKSA-N
XLogP2.57
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.63
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-tert-butyl-3-[[4-methyl-5-[4-[(2S)-2-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]carbamoyl]azetidine-1-carboxylic acid
CID 174155306
7-methyl-N-(1-morpholin-4-ylpropan-2-yl)thieno[3,2-d]pyrimidin-4-amine
CID 102686382
7-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(2S)-1-[4-[5-(3-methyl-1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]propan-2-yl]thieno[3,2-d]pyrimidin-4-amine
CID 167377321
N-[(2S)-1-[4-[5-(3-methyl-1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]propan-2-yl]-7-pyridin-3-ylthieno[3,2-d]pyrimidin-4-amine
CID 167377298
N-[1-[4-[5-(3-methyl-1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]propan-2-yl]-7-pyridin-3-ylthieno[3,2-d]pyrimidin-4-amine
CID 174197538
[5-[4-[(2S)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]-methylcarbamic acid
CID 174155248
N-[5-[4-[2-[(2-ethyl-7-methylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide
CID 174198437
N-[1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]propan-2-yl]-7-pyridin-3-ylthieno[3,2-d]pyrimidin-4-amine
CID 174200262
4-[[(2S)-1-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]propan-2-yl]amino]-N,N-dimethylquinazoline-8-carboxamide
CID 164852543
tert-butyl 4-[(2S)-2-[[7-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]amino]propyl]piperazine-1-carboxylate
CID 164579629
5-(4-butan-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 62773271
5-(4-methylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 54907129

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2S)-2-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazin-1-yl]sulfonylthiophene-2-carboxylic acid?
The IUPAC name of 5-[4-[(2S)-2-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazin-1-yl]sulfonylthiophene-2-carboxylic acid (CID 174155204) is 5-[4-[(2S)-2-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazin-1-yl]sulfonylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-[4-[(2S)-2-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazin-1-yl]sulfonylthiophene-2-carboxylic acid?
The canonical SMILES for 5-[4-[(2S)-2-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazin-1-yl]sulfonylthiophene-2-carboxylic acid is Cc1csc2c(N[C@@H](C)CN3CCN(S(=O)(=O)c4ccc(C(=O)O)s4)CC3)ncnc12.
What is the InChIKey of 5-[4-[(2S)-2-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazin-1-yl]sulfonylthiophene-2-carboxylic acid?
The InChIKey is OWIGTHSNQOFOOG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23N5O4S3/c1-12-10-29-17-16(12)20-11-21-18(17)22-13(2)9-23-5-7-24(8-6-23)31(27,28)15-4-3-14(30-15)19(25)26/h3-4,10-11,13H,5-9H2,1-2H3,(H,25,26)(H,20,21,22)/t13-/m0/s1.
What are the key properties of 5-[4-[(2S)-2-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazin-1-yl]sulfonylthiophene-2-carboxylic acid?
5-[4-[(2S)-2-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazin-1-yl]sulfonylthiophene-2-carboxylic acid has a molecular weight of 481.63 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2S)-2-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazin-1-yl]sulfonylthiophene-2-carboxylic acid is sourced from PubChem (CID 174155204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).