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

C17H17N3O3S — CID 42637381

IUPAC4-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]benzoic acid
SMILESNc1nc2sc(CCCCc3ccc(C(=O)O)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C17H17N3O3S/c18-17-19-14(21)13-9-12(24-15(13)20-17)4-2-1-3-10-5-7-11(8-6-10)16(22)23/h5-9H,1-4H2,(H,22,23)(H3,18,19,20,21)
InChIKeyMYRXQKNIYVGWNI-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.83
Rot. Bonds6

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

4-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]benzoic acid (PubChem CID 42637381) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 4-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]benzoic acid
PubChem CID42637381
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name4-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]benzoic acid
SMILESNc1nc2sc(CCCCc3ccc(C(=O)O)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C17H17N3O3S/c18-17-19-14(21)13-9-12(24-15(13)20-17)4-2-1-3-10-5-7-11(8-6-10)16(22)23/h5-9H,1-4H2,(H,22,23)(H3,18,19,20,21)
InChIKeyMYRXQKNIYVGWNI-UHFFFAOYSA-N
XLogP2.83
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[7-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)heptyl]benzoic acid
CID 42637383
ethyl 4-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]benzoate
CID 42637306
4-[3-(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)propyl]benzoic acid
CID 3382960
(2R)-2-[[5-[6-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)hexyl]thiophene-2-carbonyl]amino]pentanedioic acid
CID 24770898
(4-oxo-6-propyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl benzoate
CID 58334379
4-[9-(4-carboxyphenyl)nonyl]benzoic acid
CID 90051531
2-amino-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82055604
2-amino-6-tert-butyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 91755786
2-amino-6-[(2-methoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 11380657
tert-butyl 4-[2-(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate
CID 135577901
3-[(6-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 28895719
5-butyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxylic acid
CID 12862354

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]benzoic acid?
The IUPAC name of 4-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]benzoic acid (CID 42637381) is 4-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]benzoic acid.
What is the SMILES notation for 4-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]benzoic acid?
The canonical SMILES for 4-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]benzoic acid is Nc1nc2sc(CCCCc3ccc(C(=O)O)cc3)cc2c(=O)[nH]1.
What is the InChIKey of 4-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]benzoic acid?
The InChIKey is MYRXQKNIYVGWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c18-17-19-14(21)13-9-12(24-15(13)20-17)4-2-1-3-10-5-7-11(8-6-10)16(22)23/h5-9H,1-4H2,(H,22,23)(H3,18,19,20,21).
What are the key properties of 4-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]benzoic acid?
4-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]benzoic acid has a molecular weight of 343.41 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]benzoic acid is sourced from PubChem (CID 42637381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).