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

C20H20N4O6S — CID 42637226

IUPAC(2S)-2-[[4-[2-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid
SMILESNc1nc2sc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C20H20N4O6S/c21-20-23-17(28)13-9-12(31-18(13)24-20)6-3-10-1-4-11(5-2-10)16(27)22-14(19(29)30)7-8-15(25)26/h1-2,4-5,9,14H,3,6-8H2,(H,22,27)(H,25,26)(H,29,30)(H3,21,23,24,28)/t14-/m0/s1
InChIKeySPLMCWYQFZQLIA-AWEZNQCLSA-N
MW444.47 g/mol
LogP1.40
Rot. Bonds9

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

(2S)-2-[[4-[2-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid (PubChem CID 42637226) has the molecular formula C20H20N4O6S and a molecular weight of 444.47 g/mol. Its IUPAC name is (2S)-2-[[4-[2-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[2-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid
PubChem CID42637226
Molecular FormulaC20H20N4O6S
Molecular Weight444.47 g/mol
Exact Mass444.11
IUPAC Name(2S)-2-[[4-[2-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid
SMILESNc1nc2sc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C20H20N4O6S/c21-20-23-17(28)13-9-12(31-18(13)24-20)6-3-10-1-4-11(5-2-10)16(27)22-14(19(29)30)7-8-15(25)26/h1-2,4-5,9,14H,3,6-8H2,(H,22,27)(H,25,26)(H,29,30)(H3,21,23,24,28)/t14-/m0/s1
InChIKeySPLMCWYQFZQLIA-AWEZNQCLSA-N
XLogP1.40
TPSA175.47 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 51.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[2-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[2-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid (CID 42637226) is (2S)-2-[[4-[2-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[2-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[2-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid is Nc1nc2sc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1.
What is the InChIKey of (2S)-2-[[4-[2-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid?
The InChIKey is SPLMCWYQFZQLIA-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20N4O6S/c21-20-23-17(28)13-9-12(31-18(13)24-20)6-3-10-1-4-11(5-2-10)16(27)22-14(19(29)30)7-8-15(25)26/h1-2,4-5,9,14H,3,6-8H2,(H,22,27)(H,25,26)(H,29,30)(H3,21,23,24,28)/t14-/m0/s1.
What are the key properties of (2S)-2-[[4-[2-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[2-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid has a molecular weight of 444.47 g/mol, XLogP of 1.40, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[2-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 42637226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).