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

C22H24N4O6S — CID 24771725

IUPAC(2S)-2-[[4-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]benzoyl]amino]pentanedioic acid
SMILESNc1nc2sc(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C22H24N4O6S/c23-22-25-19(30)15-11-14(33-20(15)26-22)4-2-1-3-12-5-7-13(8-6-12)18(29)24-16(21(31)32)9-10-17(27)28/h5-8,11,16H,1-4,9-10H2,(H,24,29)(H,27,28)(H,31,32)(H3,23,25,26,30)/t16-/m0/s1
InChIKeyKVBZUTNKUVNMNN-INIZCTEOSA-N
MW472.52 g/mol
LogP2.18
Rot. Bonds11

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

(2S)-2-[[4-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]benzoyl]amino]pentanedioic acid (PubChem CID 24771725) has the molecular formula C22H24N4O6S and a molecular weight of 472.52 g/mol. Its IUPAC name is (2S)-2-[[4-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]benzoyl]amino]pentanedioic acid
PubChem CID24771725
Molecular FormulaC22H24N4O6S
Molecular Weight472.52 g/mol
Exact Mass472.14
IUPAC Name(2S)-2-[[4-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]benzoyl]amino]pentanedioic acid
SMILESNc1nc2sc(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C22H24N4O6S/c23-22-25-19(30)15-11-14(33-20(15)26-22)4-2-1-3-12-5-7-13(8-6-12)18(29)24-16(21(31)32)9-10-17(27)28/h5-8,11,16H,1-4,9-10H2,(H,24,29)(H,27,28)(H,31,32)(H3,23,25,26,30)/t16-/m0/s1
InChIKeyKVBZUTNKUVNMNN-INIZCTEOSA-N
XLogP2.18
TPSA175.47 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 52.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Pelitrexol
CID 135431074
N-((5-(2-((6S)-2-Amino-4,6,7,8-tetrahydro-4-oxo-3H-pyrimido(5,4-b)(1,4)thiazin-6-yl)ethyl)-2-thienyl)carbonyl)-L-glutamic acid
CID 135465775
N-(5-{3-[(1S,7R,8R,9S)-4-amino-2-oxo-7lambda~4~-thia-3,5-diazatetracyclo[4.3.0.0~1,7~.0~7,9~]nona-3,5-dien-8-yl]propyl}thiophene-2-carbonyl)-L-glutamic acid
CID 155818900
N-{4-[3-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl}-L-glutamic acid
CID 162658194
(S)-2-({5-[2-(2-Amino-4-oxo-4,6,7,8-tetrahydro-3H-pyrimido[5,4-b][1,4]thiazin-6-yl)-ethyl]-thiophene-2-carbonyl}-amino)-pentanedioic acid
CID 135515593
2-{4-[2-(2-Amino-4-oxo-4,6,7,8-tetrahydro-3H-pyrimido[5,4-b][1,4]thiazin-6-yl)-ethyl]-benzoylamino}-pentanedioic acid
CID 136035748
N-({4-[(2-amino-6-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-5-yl)sulfanyl]phenyl}carbonyl)-L-glutamic acid
CID 11248226
N-{5-[4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]thiophene-2-carbonyl}-L-glutamic acid
CID 24770896
N-({4-[(2-Amino-6-Ethyl-4-Oxo-3,4-Dihydrothieno[2,3-D]pyrimidin-5-Yl)sulfanyl]phenyl}carbonyl)-L-Glutamic Acid
CID 44201386
N-[(4-{[(2-Amino-4-Oxo-3,4-Dihydro[1]benzothieno[2,3-D]pyrimidin-5-Yl)methyl]amino}phenyl)carbonyl]-L-Glutamic Acid
CID 52914860
(S)-2-{[6-(2,4-Diamino-6-oxo-1,6-dihydro-pyrimidin-5-ylsulfanylmethyl)-4,5,6,7-tetrahydro-benzo[b]thiophene-2-carbonyl]-amino}-pentanedioic acid
CID 135497378
(S)-2-({5-[3-(2,4-Diamino-6-oxo-1,6-dihydro-pyrimidin-5-ylsulfanyl)-propyl]-3-methyl-thiophene-2-carbonyl}-amino)-pentanedioic acid
CID 135548219

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]benzoyl]amino]pentanedioic acid (CID 24771725) is (2S)-2-[[4-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]benzoyl]amino]pentanedioic acid is Nc1nc2sc(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1.
What is the InChIKey of (2S)-2-[[4-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]benzoyl]amino]pentanedioic acid?
The InChIKey is KVBZUTNKUVNMNN-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24N4O6S/c23-22-25-19(30)15-11-14(33-20(15)26-22)4-2-1-3-12-5-7-13(8-6-12)18(29)24-16(21(31)32)9-10-17(27)28/h5-8,11,16H,1-4,9-10H2,(H,24,29)(H,27,28)(H,31,32)(H3,23,25,26,30)/t16-/m0/s1.
What are the key properties of (2S)-2-[[4-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]benzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]benzoyl]amino]pentanedioic acid has a molecular weight of 472.52 g/mol, XLogP of 2.18, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 24771725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).