N-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)-2-thiophen-2-ylacetamide

C27H28FN3O4S2 — CID 3178119

IUPACN-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)-2-thiophen-2-ylacetamide
SMILESO=C(CS(=O)CC(=O)N(c1ccccc1)C(C(=O)NC1CCCC1)c1cccs1)Nc1ccc(F)cc1
InChIInChI=1S/C27H28FN3O4S2/c28-19-12-14-21(15-13-19)29-24(32)17-37(35)18-25(33)31(22-9-2-1-3-10-22)26(23-11-6-16-36-23)27(34)30-20-7-4-5-8-20/h1-3,6,9-16,20,26H,4-5,7-8,17-18H2,(H,29,32)(H,30,34)
InChIKeyZZCVSRAFGAKCNN-UHFFFAOYSA-N
MW541.67 g/mol
LogP4.41
Rot. Bonds10

About N-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)-2-thiophen-2-ylacetamide

N-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)-2-thiophen-2-ylacetamide (PubChem CID 3178119) has the molecular formula C27H28FN3O4S2 and a molecular weight of 541.67 g/mol. Its IUPAC name is N-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)-2-thiophen-2-ylacetamide
PubChem CID3178119
Molecular FormulaC27H28FN3O4S2
Molecular Weight541.67 g/mol
Exact Mass541.15
IUPAC NameN-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)-2-thiophen-2-ylacetamide
SMILESO=C(CS(=O)CC(=O)N(c1ccccc1)C(C(=O)NC1CCCC1)c1cccs1)Nc1ccc(F)cc1
InChIInChI=1S/C27H28FN3O4S2/c28-19-12-14-21(15-13-19)29-24(32)17-37(35)18-25(33)31(22-9-2-1-3-10-22)26(23-11-6-16-36-23)27(34)30-20-7-4-5-8-20/h1-3,6,9-16,20,26H,4-5,7-8,17-18H2,(H,29,32)(H,30,34)
InChIKeyZZCVSRAFGAKCNN-UHFFFAOYSA-N
XLogP4.41
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.67
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)-2-thiophen-2-ylacetamide?
The IUPAC name of N-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)-2-thiophen-2-ylacetamide (CID 3178119) is N-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)-2-thiophen-2-ylacetamide?
The canonical SMILES for N-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)-2-thiophen-2-ylacetamide is O=C(CS(=O)CC(=O)N(c1ccccc1)C(C(=O)NC1CCCC1)c1cccs1)Nc1ccc(F)cc1.
What is the InChIKey of N-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)-2-thiophen-2-ylacetamide?
The InChIKey is ZZCVSRAFGAKCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O4S2/c28-19-12-14-21(15-13-19)29-24(32)17-37(35)18-25(33)31(22-9-2-1-3-10-22)26(23-11-6-16-36-23)27(34)30-20-7-4-5-8-20/h1-3,6,9-16,20,26H,4-5,7-8,17-18H2,(H,29,32)(H,30,34).
What are the key properties of N-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)-2-thiophen-2-ylacetamide?
N-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)-2-thiophen-2-ylacetamide has a molecular weight of 541.67 g/mol, XLogP of 4.41, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]anilino)-2-thiophen-2-ylacetamide is sourced from PubChem (CID 3178119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).