N-(2-ethyl-6-methylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide

C25H25N3O3S2 — CID 46921949

IUPACN-(2-ethyl-6-methylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCCc1cccc(C)c1NC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccc(OC)cc1
InChIInChI=1S/C25H25N3O3S2/c1-4-18-7-5-6-16(2)22(18)27-21(29)15-33-25-26-20-12-13-32-23(20)24(30)28(25)14-17-8-10-19(31-3)11-9-17/h5-13H,4,14-15H2,1-3H3,(H,27,29)
InChIKeyLUUAAGXYOSWQQK-UHFFFAOYSA-N
MW479.63 g/mol
LogP5.12
Rot. Bonds8

About N-(2-ethyl-6-methylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide

N-(2-ethyl-6-methylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 46921949) has the molecular formula C25H25N3O3S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is N-(2-ethyl-6-methylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-ethyl-6-methylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
PubChem CID46921949
Molecular FormulaC25H25N3O3S2
Molecular Weight479.63 g/mol
Exact Mass479.13
IUPAC NameN-(2-ethyl-6-methylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCCc1cccc(C)c1NC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccc(OC)cc1
InChIInChI=1S/C25H25N3O3S2/c1-4-18-7-5-6-16(2)22(18)27-21(29)15-33-25-26-20-12-13-32-23(20)24(30)28(25)14-17-8-10-19(31-3)11-9-17/h5-13H,4,14-15H2,1-3H3,(H,27,29)
InChIKeyLUUAAGXYOSWQQK-UHFFFAOYSA-N
XLogP5.12
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.63
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-6-methylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2-ethyl-6-methylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide (CID 46921949) is N-(2-ethyl-6-methylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-ethyl-6-methylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2-ethyl-6-methylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide is CCc1cccc(C)c1NC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccc(OC)cc1.
What is the InChIKey of N-(2-ethyl-6-methylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is LUUAAGXYOSWQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S2/c1-4-18-7-5-6-16(2)22(18)27-21(29)15-33-25-26-20-12-13-32-23(20)24(30)28(25)14-17-8-10-19(31-3)11-9-17/h5-13H,4,14-15H2,1-3H3,(H,27,29).
What are the key properties of N-(2-ethyl-6-methylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
N-(2-ethyl-6-methylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 479.63 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-6-methylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 46921949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).