2-(3,4-difluorophenyl)sulfanyl-N-[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]acetamide

C22H21F2NOS2 — CID 18276695

IUPAC2-(3,4-difluorophenyl)sulfanyl-N-[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]acetamide
SMILESCC(C)c1ccc(C(NC(=O)CSc2ccc(F)c(F)c2)c2cccs2)cc1
InChIInChI=1S/C22H21F2NOS2/c1-14(2)15-5-7-16(8-6-15)22(20-4-3-11-27-20)25-21(26)13-28-17-9-10-18(23)19(24)12-17/h3-12,14,22H,13H2,1-2H3,(H,25,26)
InChIKeyQNKSHDRRRGVBLT-UHFFFAOYSA-N
MW417.55 g/mol
LogP6.15
Rot. Bonds7

About 2-(3,4-difluorophenyl)sulfanyl-N-[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]acetamide

2-(3,4-difluorophenyl)sulfanyl-N-[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]acetamide (PubChem CID 18276695) has the molecular formula C22H21F2NOS2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)sulfanyl-N-[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]acetamide.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)sulfanyl-N-[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]acetamide
PubChem CID18276695
Molecular FormulaC22H21F2NOS2
Molecular Weight417.55 g/mol
Exact Mass417.10
IUPAC Name2-(3,4-difluorophenyl)sulfanyl-N-[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]acetamide
SMILESCC(C)c1ccc(C(NC(=O)CSc2ccc(F)c(F)c2)c2cccs2)cc1
InChIInChI=1S/C22H21F2NOS2/c1-14(2)15-5-7-16(8-6-15)22(20-4-3-11-27-20)25-21(26)13-28-17-9-10-18(23)19(24)12-17/h3-12,14,22H,13H2,1-2H3,(H,25,26)
InChIKeyQNKSHDRRRGVBLT-UHFFFAOYSA-N
XLogP6.15
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]propanamide
CID 119273511
2-(4-chlorophenyl)sulfanyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 7501191
N-[(1S)-1-(2-chlorophenyl)ethyl]-2-(3,4-difluorophenyl)sulfanylacetamide
CID 7737211
(2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid
CID 54990911
(2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid
CID 79011227
N-[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]-2-propylsulfonylacetamide
CID 60572383
2-[(4-fluorophenyl)methylcarbamoylamino]-N-[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]acetamide
CID 55498286
2-(3,4-difluorophenyl)sulfanyl-N-methylacetamide
CID 60665693
2-(4-aminophenyl)sulfanyl-N-(2-methyl-1-thiophen-2-ylpropyl)acetamide
CID 43298965
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]acetamide
CID 46588445
2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 8599467
N-[1-(3,4-difluorophenyl)ethyl]-2-phenylsulfanylacetamide
CID 51150831

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)sulfanyl-N-[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]acetamide?
The IUPAC name of 2-(3,4-difluorophenyl)sulfanyl-N-[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]acetamide (CID 18276695) is 2-(3,4-difluorophenyl)sulfanyl-N-[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]acetamide.
What is the SMILES notation for 2-(3,4-difluorophenyl)sulfanyl-N-[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]acetamide?
The canonical SMILES for 2-(3,4-difluorophenyl)sulfanyl-N-[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]acetamide is CC(C)c1ccc(C(NC(=O)CSc2ccc(F)c(F)c2)c2cccs2)cc1.
What is the InChIKey of 2-(3,4-difluorophenyl)sulfanyl-N-[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]acetamide?
The InChIKey is QNKSHDRRRGVBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2NOS2/c1-14(2)15-5-7-16(8-6-15)22(20-4-3-11-27-20)25-21(26)13-28-17-9-10-18(23)19(24)12-17/h3-12,14,22H,13H2,1-2H3,(H,25,26).
What are the key properties of 2-(3,4-difluorophenyl)sulfanyl-N-[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]acetamide?
2-(3,4-difluorophenyl)sulfanyl-N-[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]acetamide has a molecular weight of 417.55 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)sulfanyl-N-[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]acetamide is sourced from PubChem (CID 18276695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).