(2S)-2-[[5-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]thiophene-2-carbonyl]amino]pentanedioic acid

C20H22N4O6S2 — CID 24770896

IUPAC(2S)-2-[[5-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]thiophene-2-carbonyl]amino]pentanedioic acid
SMILESNc1nc2sc(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
InChIInChI=1S/C20H22N4O6S2/c21-20-23-16(27)12-9-11(32-18(12)24-20)4-2-1-3-10-5-7-14(31-10)17(28)22-13(19(29)30)6-8-15(25)26/h5,7,9,13H,1-4,6,8H2,(H,22,28)(H,25,26)(H,29,30)(H3,21,23,24,27)/t13-/m0/s1
InChIKeyIFTGJDSAOAUHRL-ZDUSSCGKSA-N
MW478.55 g/mol
LogP2.24
Rot. Bonds11

About (2S)-2-[[5-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]thiophene-2-carbonyl]amino]pentanedioic acid

(2S)-2-[[5-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]thiophene-2-carbonyl]amino]pentanedioic acid (PubChem CID 24770896) has the molecular formula C20H22N4O6S2 and a molecular weight of 478.55 g/mol. Its IUPAC name is (2S)-2-[[5-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]thiophene-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]thiophene-2-carbonyl]amino]pentanedioic acid
PubChem CID24770896
Molecular FormulaC20H22N4O6S2
Molecular Weight478.55 g/mol
Exact Mass478.10
IUPAC Name(2S)-2-[[5-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]thiophene-2-carbonyl]amino]pentanedioic acid
SMILESNc1nc2sc(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
InChIInChI=1S/C20H22N4O6S2/c21-20-23-16(27)12-9-11(32-18(12)24-20)4-2-1-3-10-5-7-14(31-10)17(28)22-13(19(29)30)6-8-15(25)26/h5,7,9,13H,1-4,6,8H2,(H,22,28)(H,25,26)(H,29,30)(H3,21,23,24,27)/t13-/m0/s1
InChIKeyIFTGJDSAOAUHRL-ZDUSSCGKSA-N
XLogP2.24
TPSA175.47 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 52.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]thiophene-2-carbonyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[5-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]thiophene-2-carbonyl]amino]pentanedioic acid (CID 24770896) is (2S)-2-[[5-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]thiophene-2-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[5-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]thiophene-2-carbonyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[5-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]thiophene-2-carbonyl]amino]pentanedioic acid is Nc1nc2sc(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1.
What is the InChIKey of (2S)-2-[[5-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]thiophene-2-carbonyl]amino]pentanedioic acid?
The InChIKey is IFTGJDSAOAUHRL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22N4O6S2/c21-20-23-16(27)12-9-11(32-18(12)24-20)4-2-1-3-10-5-7-14(31-10)17(28)22-13(19(29)30)6-8-15(25)26/h5,7,9,13H,1-4,6,8H2,(H,22,28)(H,25,26)(H,29,30)(H3,21,23,24,27)/t13-/m0/s1.
What are the key properties of (2S)-2-[[5-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]thiophene-2-carbonyl]amino]pentanedioic acid?
(2S)-2-[[5-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]thiophene-2-carbonyl]amino]pentanedioic acid has a molecular weight of 478.55 g/mol, XLogP of 2.24, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]thiophene-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 24770896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).