N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide

C22H20FN3O3S2 — CID 20933252

IUPACN-[(3-ethoxy-4-methoxyphenyl)methyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
SMILESCCOc1cc(CNC(=O)CSc2ncnc3c2sc2cccc(F)c23)ccc1OC
InChIInChI=1S/C22H20FN3O3S2/c1-3-29-16-9-13(7-8-15(16)28-2)10-24-18(27)11-30-22-21-20(25-12-26-22)19-14(23)5-4-6-17(19)31-21/h4-9,12H,3,10-11H2,1-2H3,(H,24,27)
InChIKeyYCVCKIYUUYHVCW-UHFFFAOYSA-N
MW457.55 g/mol
LogP4.80
Rot. Bonds8

About N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide

N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide (PubChem CID 20933252) has the molecular formula C22H20FN3O3S2 and a molecular weight of 457.55 g/mol. Its IUPAC name is N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3-ethoxy-4-methoxyphenyl)methyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
PubChem CID20933252
Molecular FormulaC22H20FN3O3S2
Molecular Weight457.55 g/mol
Exact Mass457.09
IUPAC NameN-[(3-ethoxy-4-methoxyphenyl)methyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
SMILESCCOc1cc(CNC(=O)CSc2ncnc3c2sc2cccc(F)c23)ccc1OC
InChIInChI=1S/C22H20FN3O3S2/c1-3-29-16-9-13(7-8-15(16)28-2)10-24-18(27)11-30-22-21-20(25-12-26-22)19-14(23)5-4-6-17(19)31-21/h4-9,12H,3,10-11H2,1-2H3,(H,24,27)
InChIKeyYCVCKIYUUYHVCW-UHFFFAOYSA-N
XLogP4.80
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 20933256
N-[(5-bromo-2-methoxyphenyl)methyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 20933260
N-[(4-butoxyphenyl)methyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 20933265
N-cyclopentyl-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 20933184
N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2482860
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]ethanone
CID 20933225
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide
CID 4083010
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylacetamide
CID 2707709
N-[(3,4-dimethoxyphenyl)methyl]-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16532474
2-(4-aminophenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]acetamide
CID 119781593
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methylquinazolin-4-yl)sulfanylacetamide
CID 7133917
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[(3,4-diethoxyphenyl)methyl]acetamide
CID 100532693

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide?
The IUPAC name of N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide (CID 20933252) is N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide is CCOc1cc(CNC(=O)CSc2ncnc3c2sc2cccc(F)c23)ccc1OC.
What is the InChIKey of N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide?
The InChIKey is YCVCKIYUUYHVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3S2/c1-3-29-16-9-13(7-8-15(16)28-2)10-24-18(27)11-30-22-21-20(25-12-26-22)19-14(23)5-4-6-17(19)31-21/h4-9,12H,3,10-11H2,1-2H3,(H,24,27).
What are the key properties of N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide?
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide has a molecular weight of 457.55 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 20933252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).