(2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid

C19H18N4O2S — CID 1076120

IUPAC(2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCc1sc2ncnc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c2c1C
InChIInChI=1S/C19H18N4O2S/c1-10-11(2)26-18-16(10)17(21-9-22-18)23-15(19(24)25)7-12-8-20-14-6-4-3-5-13(12)14/h3-6,8-9,15,20H,7H2,1-2H3,(H,24,25)(H,21,22,23)/t15-/m0/s1
InChIKeyJURAEFGBYDNZBT-HNNXBMFYSA-N
MW366.45 g/mol
LogP3.90
Rot. Bonds5

About (2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 1076120) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is (2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID1076120
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name(2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCc1sc2ncnc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c2c1C
InChIInChI=1S/C19H18N4O2S/c1-10-11(2)26-18-16(10)17(21-9-22-18)23-15(19(24)25)7-12-8-20-14-6-4-3-5-13(12)14/h3-6,8-9,15,20H,7H2,1-2H3,(H,24,25)(H,21,22,23)/t15-/m0/s1
InChIKeyJURAEFGBYDNZBT-HNNXBMFYSA-N
XLogP3.90
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid (CID 1076120) is (2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid is Cc1sc2ncnc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c2c1C.
What is the InChIKey of (2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is JURAEFGBYDNZBT-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-10-11(2)26-18-16(10)17(21-9-22-18)23-15(19(24)25)7-12-8-20-14-6-4-3-5-13(12)14/h3-6,8-9,15,20H,7H2,1-2H3,(H,24,25)(H,21,22,23)/t15-/m0/s1.
What are the key properties of (2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 366.45 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 1076120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).