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

C26H27N3O3S2 — CID 46921778

IUPACN-(4-butylphenyl)-2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCCCCc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2OC)cc1
InChIInChI=1S/C26H27N3O3S2/c1-3-4-7-18-10-12-20(13-11-18)27-23(30)17-34-26-28-21-14-15-33-24(21)25(31)29(26)16-19-8-5-6-9-22(19)32-2/h5-6,8-15H,3-4,7,16-17H2,1-2H3,(H,27,30)
InChIKeyXDPWSSMIEWHYPQ-UHFFFAOYSA-N
MW493.65 g/mol
LogP5.59
Rot. Bonds10

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

N-(4-butylphenyl)-2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 46921778) has the molecular formula C26H27N3O3S2 and a molecular weight of 493.65 g/mol. Its IUPAC name is N-(4-butylphenyl)-2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
PubChem CID46921778
Molecular FormulaC26H27N3O3S2
Molecular Weight493.65 g/mol
Exact Mass493.15
IUPAC NameN-(4-butylphenyl)-2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCCCCc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2OC)cc1
InChIInChI=1S/C26H27N3O3S2/c1-3-4-7-18-10-12-20(13-11-18)27-23(30)17-34-26-28-21-14-15-33-24(21)25(31)29(26)16-19-8-5-6-9-22(19)32-2/h5-6,8-15H,3-4,7,16-17H2,1-2H3,(H,27,30)
InChIKeyXDPWSSMIEWHYPQ-UHFFFAOYSA-N
XLogP5.59
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[[2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
CID 46921765
N-(3-fluoro-4-methoxyphenyl)-2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921783
2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N,N-dipropylacetamide
CID 46921718
N-(2-chloro-6-methylphenyl)-2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921777
N-(4-chloro-2-fluorophenyl)-2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921743
N-(2-chloro-5-fluorophenyl)-2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921785
methyl 4-[[2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
CID 46921960
3-[(2-methoxyphenyl)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one
CID 46921701
2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide
CID 35198403
ethyl 4-[[2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
CID 3257873
N-(2-ethyl-6-methylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921949
N-(2-ethoxyphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921933

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(4-butylphenyl)-2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide (CID 46921778) is N-(4-butylphenyl)-2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(4-butylphenyl)-2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(4-butylphenyl)-2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide is CCCCc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2OC)cc1.
What is the InChIKey of N-(4-butylphenyl)-2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is XDPWSSMIEWHYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S2/c1-3-4-7-18-10-12-20(13-11-18)27-23(30)17-34-26-28-21-14-15-33-24(21)25(31)29(26)16-19-8-5-6-9-22(19)32-2/h5-6,8-15H,3-4,7,16-17H2,1-2H3,(H,27,30).
What are the key properties of N-(4-butylphenyl)-2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
N-(4-butylphenyl)-2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 493.65 g/mol, XLogP of 5.59, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 46921778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).