N-(4-methoxyphenyl)-6-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanamide

C26H32N4O5S2 — CID 5323219

IUPACN-(4-methoxyphenyl)-6-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanamide
SMILESCOc1ccc(NC(=O)CCCCCn2c(SCC(=O)NCC3CCCO3)nc3ccsc3c2=O)cc1
InChIInChI=1S/C26H32N4O5S2/c1-34-19-10-8-18(9-11-19)28-22(31)7-3-2-4-13-30-25(33)24-21(12-15-36-24)29-26(30)37-17-23(32)27-16-20-6-5-14-35-20/h8-12,15,20H,2-7,13-14,16-17H2,1H3,(H,27,32)(H,28,31)
InChIKeyGAPIHULNCCTCOF-UHFFFAOYSA-N
MW544.70 g/mol
LogP4.05
Rot. Bonds13

About N-(4-methoxyphenyl)-6-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanamide

N-(4-methoxyphenyl)-6-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanamide (PubChem CID 5323219) has the molecular formula C26H32N4O5S2 and a molecular weight of 544.70 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-6-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-6-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanamide
PubChem CID5323219
Molecular FormulaC26H32N4O5S2
Molecular Weight544.70 g/mol
Exact Mass544.18
IUPAC NameN-(4-methoxyphenyl)-6-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanamide
SMILESCOc1ccc(NC(=O)CCCCCn2c(SCC(=O)NCC3CCCO3)nc3ccsc3c2=O)cc1
InChIInChI=1S/C26H32N4O5S2/c1-34-19-10-8-18(9-11-19)28-22(31)7-3-2-4-13-30-25(33)24-21(12-15-36-24)29-26(30)37-17-23(32)27-16-20-6-5-14-35-20/h8-12,15,20H,2-7,13-14,16-17H2,1H3,(H,27,32)(H,28,31)
InChIKeyGAPIHULNCCTCOF-UHFFFAOYSA-N
XLogP4.05
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.70
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide
CID 5323217
benzyl 2-[3-[6-(4-methoxyanilino)-6-oxohexyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetate
CID 5323225
6-[2-[(2-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide
CID 5004767
4-[2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide
CID 22589626
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
2-(3-cyclopentyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(4-methoxyphenyl)acetamide
CID 45492469
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-(oxolan-2-ylmethyl)-2-[4-oxo-3-[3-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylquinazolin-3-yl]propyl]quinazolin-2-yl]sulfanylacetamide
CID 46370314
methyl 4-[[2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
CID 46921960
6-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]hexanoate
CID 4177006
4-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide
CID 22589632

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-6-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanamide?
The IUPAC name of N-(4-methoxyphenyl)-6-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanamide (CID 5323219) is N-(4-methoxyphenyl)-6-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanamide.
What is the SMILES notation for N-(4-methoxyphenyl)-6-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanamide?
The canonical SMILES for N-(4-methoxyphenyl)-6-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanamide is COc1ccc(NC(=O)CCCCCn2c(SCC(=O)NCC3CCCO3)nc3ccsc3c2=O)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-6-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanamide?
The InChIKey is GAPIHULNCCTCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5S2/c1-34-19-10-8-18(9-11-19)28-22(31)7-3-2-4-13-30-25(33)24-21(12-15-36-24)29-26(30)37-17-23(32)27-16-20-6-5-14-35-20/h8-12,15,20H,2-7,13-14,16-17H2,1H3,(H,27,32)(H,28,31).
What are the key properties of N-(4-methoxyphenyl)-6-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanamide?
N-(4-methoxyphenyl)-6-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanamide has a molecular weight of 544.70 g/mol, XLogP of 4.05, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-6-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanamide is sourced from PubChem (CID 5323219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).