(2S)-2-[[4-[3-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)propyl]benzoyl]amino]pentanedioic acid

C21H22N4O6S — CID 24748572

IUPAC(2S)-2-[[4-[3-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)propyl]benzoyl]amino]pentanedioic acid
SMILESNc1nc2sc(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C21H22N4O6S/c22-21-24-18(29)14-10-13(32-19(14)25-21)3-1-2-11-4-6-12(7-5-11)17(28)23-15(20(30)31)8-9-16(26)27/h4-7,10,15H,1-3,8-9H2,(H,23,28)(H,26,27)(H,30,31)(H3,22,24,25,29)/t15-/m0/s1
InChIKeyJPNVUHMAMNATQU-HNNXBMFYSA-N
MW458.50 g/mol
LogP1.79
Rot. Bonds10

About (2S)-2-[[4-[3-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)propyl]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[3-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)propyl]benzoyl]amino]pentanedioic acid (PubChem CID 24748572) has the molecular formula C21H22N4O6S and a molecular weight of 458.50 g/mol. Its IUPAC name is (2S)-2-[[4-[3-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)propyl]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[3-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)propyl]benzoyl]amino]pentanedioic acid
PubChem CID24748572
Molecular FormulaC21H22N4O6S
Molecular Weight458.50 g/mol
Exact Mass458.13
IUPAC Name(2S)-2-[[4-[3-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)propyl]benzoyl]amino]pentanedioic acid
SMILESNc1nc2sc(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C21H22N4O6S/c22-21-24-18(29)14-10-13(32-19(14)25-21)3-1-2-11-4-6-12(7-5-11)17(28)23-15(20(30)31)8-9-16(26)27/h4-7,10,15H,1-3,8-9H2,(H,23,28)(H,26,27)(H,30,31)(H3,22,24,25,29)/t15-/m0/s1
InChIKeyJPNVUHMAMNATQU-HNNXBMFYSA-N
XLogP1.79
TPSA175.47 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 51.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[3-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)propyl]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[3-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)propyl]benzoyl]amino]pentanedioic acid (CID 24748572) is (2S)-2-[[4-[3-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)propyl]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[3-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)propyl]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[3-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)propyl]benzoyl]amino]pentanedioic acid is Nc1nc2sc(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1.
What is the InChIKey of (2S)-2-[[4-[3-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)propyl]benzoyl]amino]pentanedioic acid?
The InChIKey is JPNVUHMAMNATQU-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22N4O6S/c22-21-24-18(29)14-10-13(32-19(14)25-21)3-1-2-11-4-6-12(7-5-11)17(28)23-15(20(30)31)8-9-16(26)27/h4-7,10,15H,1-3,8-9H2,(H,23,28)(H,26,27)(H,30,31)(H3,22,24,25,29)/t15-/m0/s1.
What are the key properties of (2S)-2-[[4-[3-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)propyl]benzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[3-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)propyl]benzoyl]amino]pentanedioic acid has a molecular weight of 458.50 g/mol, XLogP of 1.79, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[3-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)propyl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 24748572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).