5-amino-6-(4-cyclohexylbenzoyl)-1-(3-methoxypropyl)thieno[2,3-d]pyrimidine-2,4-dione

C23H27N3O4S — CID 2086909

IUPAC5-amino-6-(4-cyclohexylbenzoyl)-1-(3-methoxypropyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOCCCn1c(=O)[nH]c(=O)c2c(N)c(C(=O)c3ccc(C4CCCCC4)cc3)sc21
InChIInChI=1S/C23H27N3O4S/c1-30-13-5-12-26-22-17(21(28)25-23(26)29)18(24)20(31-22)19(27)16-10-8-15(9-11-16)14-6-3-2-4-7-14/h8-11,14H,2-7,12-13,24H2,1H3,(H,25,28,29)
InChIKeyCXYUPIGFTQVJKD-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.65
Rot. Bonds7

About 5-amino-6-(4-cyclohexylbenzoyl)-1-(3-methoxypropyl)thieno[2,3-d]pyrimidine-2,4-dione

5-amino-6-(4-cyclohexylbenzoyl)-1-(3-methoxypropyl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 2086909) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 5-amino-6-(4-cyclohexylbenzoyl)-1-(3-methoxypropyl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-amino-6-(4-cyclohexylbenzoyl)-1-(3-methoxypropyl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID2086909
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name5-amino-6-(4-cyclohexylbenzoyl)-1-(3-methoxypropyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOCCCn1c(=O)[nH]c(=O)c2c(N)c(C(=O)c3ccc(C4CCCCC4)cc3)sc21
InChIInChI=1S/C23H27N3O4S/c1-30-13-5-12-26-22-17(21(28)25-23(26)29)18(24)20(31-22)19(27)16-10-8-15(9-11-16)14-6-3-2-4-7-14/h8-11,14H,2-7,12-13,24H2,1H3,(H,25,28,29)
InChIKeyCXYUPIGFTQVJKD-UHFFFAOYSA-N
XLogP3.65
TPSA107.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 5-amino-6-(4-cyclohexylbenzoyl)-1-(3-methoxypropyl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 5-amino-6-(4-cyclohexylbenzoyl)-1-(3-methoxypropyl)thieno[2,3-d]pyrimidine-2,4-dione (CID 2086909) is 5-amino-6-(4-cyclohexylbenzoyl)-1-(3-methoxypropyl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-amino-6-(4-cyclohexylbenzoyl)-1-(3-methoxypropyl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-amino-6-(4-cyclohexylbenzoyl)-1-(3-methoxypropyl)thieno[2,3-d]pyrimidine-2,4-dione is COCCCn1c(=O)[nH]c(=O)c2c(N)c(C(=O)c3ccc(C4CCCCC4)cc3)sc21.
What is the InChIKey of 5-amino-6-(4-cyclohexylbenzoyl)-1-(3-methoxypropyl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is CXYUPIGFTQVJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-30-13-5-12-26-22-17(21(28)25-23(26)29)18(24)20(31-22)19(27)16-10-8-15(9-11-16)14-6-3-2-4-7-14/h8-11,14H,2-7,12-13,24H2,1H3,(H,25,28,29).
What are the key properties of 5-amino-6-(4-cyclohexylbenzoyl)-1-(3-methoxypropyl)thieno[2,3-d]pyrimidine-2,4-dione?
5-amino-6-(4-cyclohexylbenzoyl)-1-(3-methoxypropyl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 441.55 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-(4-cyclohexylbenzoyl)-1-(3-methoxypropyl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 2086909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).