disodium;6-hexyl-4-oxidothieno[2,3-d]pyrimidine-2-carboxylate;hydrate

C13H16N2Na2O4S — CID 90672964

IUPACdisodium;6-hexyl-4-oxidothieno[2,3-d]pyrimidine-2-carboxylate;hydrate
SMILESCCCCCCc1cc2c([O-])nc(C(=O)[O-])nc2s1.O.[Na+].[Na+]
InChIInChI=1S/C13H16N2O3S.2Na.H2O/c1-2-3-4-5-6-8-7-9-11(16)14-10(13(17)18)15-12(9)19-8;;;/h7H,2-6H2,1H3,(H,17,18)(H,14,15,16);;;1H2/q;2*+1;/p-2
InChIKeyJOHBAVIJPHBAEC-UHFFFAOYSA-L
MW342.33 g/mol
LogP-5.57
Rot. Bonds6

About disodium;6-hexyl-4-oxidothieno[2,3-d]pyrimidine-2-carboxylate;hydrate

disodium;6-hexyl-4-oxidothieno[2,3-d]pyrimidine-2-carboxylate;hydrate (PubChem CID 90672964) has the molecular formula C13H16N2Na2O4S and a molecular weight of 342.33 g/mol. Its IUPAC name is disodium;6-hexyl-4-oxidothieno[2,3-d]pyrimidine-2-carboxylate;hydrate.

Molecular Properties

Compound Namedisodium;6-hexyl-4-oxidothieno[2,3-d]pyrimidine-2-carboxylate;hydrate
PubChem CID90672964
Molecular FormulaC13H16N2Na2O4S
Molecular Weight342.33 g/mol
Exact Mass342.06
IUPAC Namedisodium;6-hexyl-4-oxidothieno[2,3-d]pyrimidine-2-carboxylate;hydrate
SMILESCCCCCCc1cc2c([O-])nc(C(=O)[O-])nc2s1.O.[Na+].[Na+]
InChIInChI=1S/C13H16N2O3S.2Na.H2O/c1-2-3-4-5-6-8-7-9-11(16)14-10(13(17)18)15-12(9)19-8;;;/h7H,2-6H2,1H3,(H,17,18)(H,14,15,16);;;1H2/q;2*+1;/p-2
InChIKeyJOHBAVIJPHBAEC-UHFFFAOYSA-L
XLogP-5.57
TPSA120.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 5-5.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-dodecyl-2-nonylthieno[2,3-d][1,3]oxazin-4-one
CID 59105955
2-octoxy-6-octylthieno[2,3-d][1,3]oxazin-4-one
CID 10172881
2-hexoxy-6-octylthieno[2,3-d][1,3]oxazin-4-one
CID 21030703
6-hexyl-2-octoxythieno[2,3-d][1,3]oxazin-4-one
CID 10215668
6-heptyl-2-octan-2-yloxythieno[2,3-d][1,3]oxazin-4-one
CID 10215866
2,5-dioctylthieno[3,2-b]thiophene
CID 139270896
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
2-butyl-6-ethylthieno[2,3-d]pyrimidine-4-carboxylic acid
CID 165484493
4-butyl-11-hexyl-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene
CID 130351831
3-(3-chloro-2-hydroxypropyl)-6-pentylthieno[2,3-d]pyrimidin-4-one
CID 118280346
4,11-dioctyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
CID 130376551
7,25-dioctyl-8,10,12,14,16,18,20,22,24-nonathianonacyclo[15.12.0.02,15.03,13.04,11.05,9.019,29.021,28.023,27]nonacosa-1(17),2(15),3(13),4(11),5(9),6,19(29),21(28),23(27),25-decaene
CID 102488907

Frequently Asked Questions

What is the IUPAC name of disodium;6-hexyl-4-oxidothieno[2,3-d]pyrimidine-2-carboxylate;hydrate?
The IUPAC name of disodium;6-hexyl-4-oxidothieno[2,3-d]pyrimidine-2-carboxylate;hydrate (CID 90672964) is disodium;6-hexyl-4-oxidothieno[2,3-d]pyrimidine-2-carboxylate;hydrate.
What is the SMILES notation for disodium;6-hexyl-4-oxidothieno[2,3-d]pyrimidine-2-carboxylate;hydrate?
The canonical SMILES for disodium;6-hexyl-4-oxidothieno[2,3-d]pyrimidine-2-carboxylate;hydrate is CCCCCCc1cc2c([O-])nc(C(=O)[O-])nc2s1.O.[Na+].[Na+].
What is the InChIKey of disodium;6-hexyl-4-oxidothieno[2,3-d]pyrimidine-2-carboxylate;hydrate?
The InChIKey is JOHBAVIJPHBAEC-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H16N2O3S.2Na.H2O/c1-2-3-4-5-6-8-7-9-11(16)14-10(13(17)18)15-12(9)19-8;;;/h7H,2-6H2,1H3,(H,17,18)(H,14,15,16);;;1H2/q;2*+1;/p-2.
What are the key properties of disodium;6-hexyl-4-oxidothieno[2,3-d]pyrimidine-2-carboxylate;hydrate?
disodium;6-hexyl-4-oxidothieno[2,3-d]pyrimidine-2-carboxylate;hydrate has a molecular weight of 342.33 g/mol, XLogP of -5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;6-hexyl-4-oxidothieno[2,3-d]pyrimidine-2-carboxylate;hydrate is sourced from PubChem (CID 90672964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).