5-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid;ethane

C22H28ClNO4S — CID 143691538

IUPAC5-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid;ethane
SMILESCC.CCc1cc(C(=O)c2ccc(Cl)cc2)c(NC(=O)CC(C)(C)CC(=O)O)s1
InChIInChI=1S/C20H22ClNO4S.C2H6/c1-4-14-9-15(18(26)12-5-7-13(21)8-6-12)19(27-14)22-16(23)10-20(2,3)11-17(24)25;1-2/h5-9H,4,10-11H2,1-3H3,(H,22,23)(H,24,25);1-2H3
InChIKeyUHKCIOGNYXIVRO-UHFFFAOYSA-N
MW437.99 g/mol
LogP6.05
Rot. Bonds8

About 5-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid;ethane

5-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid;ethane (PubChem CID 143691538) has the molecular formula C22H28ClNO4S and a molecular weight of 437.99 g/mol. Its IUPAC name is 5-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid;ethane.

Molecular Properties

Compound Name5-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid;ethane
PubChem CID143691538
Molecular FormulaC22H28ClNO4S
Molecular Weight437.99 g/mol
Exact Mass437.14
IUPAC Name5-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid;ethane
SMILESCC.CCc1cc(C(=O)c2ccc(Cl)cc2)c(NC(=O)CC(C)(C)CC(=O)O)s1
InChIInChI=1S/C20H22ClNO4S.C2H6/c1-4-14-9-15(18(26)12-5-7-13(21)8-6-12)19(27-14)22-16(23)10-20(2,3)11-17(24)25;1-2/h5-9H,4,10-11H2,1-3H3,(H,22,23)(H,24,25);1-2H3
InChIKeyUHKCIOGNYXIVRO-UHFFFAOYSA-N
XLogP6.05
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.99
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid;ethane?
The IUPAC name of 5-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid;ethane (CID 143691538) is 5-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid;ethane.
What is the SMILES notation for 5-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid;ethane?
The canonical SMILES for 5-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid;ethane is CC.CCc1cc(C(=O)c2ccc(Cl)cc2)c(NC(=O)CC(C)(C)CC(=O)O)s1.
What is the InChIKey of 5-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid;ethane?
The InChIKey is UHKCIOGNYXIVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO4S.C2H6/c1-4-14-9-15(18(26)12-5-7-13(21)8-6-12)19(27-14)22-16(23)10-20(2,3)11-17(24)25;1-2/h5-9H,4,10-11H2,1-3H3,(H,22,23)(H,24,25);1-2H3.
What are the key properties of 5-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid;ethane?
5-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid;ethane has a molecular weight of 437.99 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid;ethane is sourced from PubChem (CID 143691538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).