6-[2-[(2-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide

C26H26FN3O3S2 — CID 5004767

IUPAC6-[2-[(2-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide
SMILESCOc1ccc(NC(=O)CCCCCn2c(SCc3ccccc3F)nc3ccsc3c2=O)cc1
InChIInChI=1S/C26H26FN3O3S2/c1-33-20-12-10-19(11-13-20)28-23(31)9-3-2-6-15-30-25(32)24-22(14-16-34-24)29-26(30)35-17-18-7-4-5-8-21(18)27/h4-5,7-8,10-14,16H,2-3,6,9,15,17H2,1H3,(H,28,31)
InChIKeyHTEGZXUPUXXMMG-UHFFFAOYSA-N
MW511.64 g/mol
LogP6.10
Rot. Bonds11

About 6-[2-[(2-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide

6-[2-[(2-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide (PubChem CID 5004767) has the molecular formula C26H26FN3O3S2 and a molecular weight of 511.64 g/mol. Its IUPAC name is 6-[2-[(2-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide.

Molecular Properties

Compound Name6-[2-[(2-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide
PubChem CID5004767
Molecular FormulaC26H26FN3O3S2
Molecular Weight511.64 g/mol
Exact Mass511.14
IUPAC Name6-[2-[(2-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide
SMILESCOc1ccc(NC(=O)CCCCCn2c(SCc3ccccc3F)nc3ccsc3c2=O)cc1
InChIInChI=1S/C26H26FN3O3S2/c1-33-20-12-10-19(11-13-20)28-23(31)9-3-2-6-15-30-25(32)24-22(14-16-34-24)29-26(30)35-17-18-7-4-5-8-21(18)27/h4-5,7-8,10-14,16H,2-3,6,9,15,17H2,1H3,(H,28,31)
InChIKeyHTEGZXUPUXXMMG-UHFFFAOYSA-N
XLogP6.10
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.64
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[3-[6-(4-methoxyanilino)-6-oxohexyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetate
CID 5323225
2-[(2-fluorophenyl)methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one
CID 53331656
6-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide
CID 5323217
6-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide
CID 5004765
N-(4-methoxyphenyl)-6-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 5323219
5-[2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid
CID 5068357
N-(4-methoxyphenyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33335871
5-[2-[(2-chlorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid
CID 5068363
N-(3-fluoro-4-methoxyphenyl)-2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921783
6-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]hexanoate
CID 4177006
N-(4-ethoxyphenyl)-2-[4-oxo-3-(2-phenylethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 4565344
N-(3-chloro-4-methylphenyl)-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 4129870

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(2-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide?
The IUPAC name of 6-[2-[(2-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide (CID 5004767) is 6-[2-[(2-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide.
What is the SMILES notation for 6-[2-[(2-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide?
The canonical SMILES for 6-[2-[(2-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide is COc1ccc(NC(=O)CCCCCn2c(SCc3ccccc3F)nc3ccsc3c2=O)cc1.
What is the InChIKey of 6-[2-[(2-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide?
The InChIKey is HTEGZXUPUXXMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3S2/c1-33-20-12-10-19(11-13-20)28-23(31)9-3-2-6-15-30-25(32)24-22(14-16-34-24)29-26(30)35-17-18-7-4-5-8-21(18)27/h4-5,7-8,10-14,16H,2-3,6,9,15,17H2,1H3,(H,28,31).
What are the key properties of 6-[2-[(2-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide?
6-[2-[(2-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide has a molecular weight of 511.64 g/mol, XLogP of 6.10, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(2-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide is sourced from PubChem (CID 5004767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).