(2S)-2-[[2-[(R)-[2-(4-bromoanilino)-2-oxoethyl]sulfinyl]acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-thiophen-2-ylacetamide

C31H31BrN4O4S2 — CID 99655493

IUPAC(2S)-2-[[2-[(R)-[2-(4-bromoanilino)-2-oxoethyl]sulfinyl]acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-thiophen-2-ylacetamide
SMILESO=C(C[S@@](=O)CC(=O)N(c1cnc2ccccc2c1)[C@@H](C(=O)NC1CCCCC1)c1cccs1)Nc1ccc(Br)cc1
InChIInChI=1S/C31H31BrN4O4S2/c32-22-12-14-24(15-13-22)34-28(37)19-42(40)20-29(38)36(25-17-21-7-4-5-10-26(21)33-18-25)30(27-11-6-16-41-27)31(39)35-23-8-2-1-3-9-23/h4-7,10-18,23,30H,1-3,8-9,19-20H2,(H,34,37)(H,35,39)/t30-,42-/m1/s1
InChIKeyFEBUCKPVJYORPA-SBEKKQRLSA-N
MW667.65 g/mol
LogP5.97
Rot. Bonds10

About (2S)-2-[[2-[(R)-[2-(4-bromoanilino)-2-oxoethyl]sulfinyl]acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-thiophen-2-ylacetamide

(2S)-2-[[2-[(R)-[2-(4-bromoanilino)-2-oxoethyl]sulfinyl]acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-thiophen-2-ylacetamide (PubChem CID 99655493) has the molecular formula C31H31BrN4O4S2 and a molecular weight of 667.65 g/mol. Its IUPAC name is (2S)-2-[[2-[(R)-[2-(4-bromoanilino)-2-oxoethyl]sulfinyl]acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-thiophen-2-ylacetamide.

Molecular Properties

Compound Name(2S)-2-[[2-[(R)-[2-(4-bromoanilino)-2-oxoethyl]sulfinyl]acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-thiophen-2-ylacetamide
PubChem CID99655493
Molecular FormulaC31H31BrN4O4S2
Molecular Weight667.65 g/mol
Exact Mass666.10
IUPAC Name(2S)-2-[[2-[(R)-[2-(4-bromoanilino)-2-oxoethyl]sulfinyl]acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-thiophen-2-ylacetamide
SMILESO=C(C[S@@](=O)CC(=O)N(c1cnc2ccccc2c1)[C@@H](C(=O)NC1CCCCC1)c1cccs1)Nc1ccc(Br)cc1
InChIInChI=1S/C31H31BrN4O4S2/c32-22-12-14-24(15-13-22)34-28(37)19-42(40)20-29(38)36(25-17-21-7-4-5-10-26(21)33-18-25)30(27-11-6-16-41-27)31(39)35-23-8-2-1-3-9-23/h4-7,10-18,23,30H,1-3,8-9,19-20H2,(H,34,37)(H,35,39)/t30-,42-/m1/s1
InChIKeyFEBUCKPVJYORPA-SBEKKQRLSA-N
XLogP5.97
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.65
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2-[(R)-[2-(4-bromoanilino)-2-oxoethyl]sulfinyl]acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-thiophen-2-ylacetamide with MolForge

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Related Compounds

2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-thiophen-2-ylacetamide
CID 3178137
N-cyclohexyl-2-(4-methoxyphenyl)-2-[quinolin-3-yl-(2-thiophen-2-ylacetyl)amino]acetamide
CID 3184897
(2S)-N-cyclohexyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide
CID 51512299
N-cyclopentyl-2-(3-fluoro-N-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]anilino)propanamide
CID 3190482
(2S)-N-cyclohexyl-2-(4-fluoro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide
CID 25453579
(2R)-N-cyclopentyl-2-(4-fluoro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide
CID 25452994
2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-thiophen-2-ylacetamide
CID 23941591
(2S)-N-cyclopentyl-2-thiophen-2-yl-2-(2,4,6-trimethyl-N-(2-thiophen-2-ylacetyl)anilino)acetamide
CID 1435992
(2R)-N-cyclopentyl-2-(4-fluoro-N-(2-thiophen-2-ylacetyl)anilino)-2-thiophen-2-ylacetamide
CID 1435964
(2S)-2-(4-chloro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)-N-cyclopentylpropanamide
CID 25453031
(2R)-N-cyclopentyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-4-methoxyanilino)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 99654885
N-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-2,4-dimethylanilino)propanamide
CID 3182179

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(R)-[2-(4-bromoanilino)-2-oxoethyl]sulfinyl]acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-thiophen-2-ylacetamide?
The IUPAC name of (2S)-2-[[2-[(R)-[2-(4-bromoanilino)-2-oxoethyl]sulfinyl]acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-thiophen-2-ylacetamide (CID 99655493) is (2S)-2-[[2-[(R)-[2-(4-bromoanilino)-2-oxoethyl]sulfinyl]acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-thiophen-2-ylacetamide.
What is the SMILES notation for (2S)-2-[[2-[(R)-[2-(4-bromoanilino)-2-oxoethyl]sulfinyl]acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-thiophen-2-ylacetamide?
The canonical SMILES for (2S)-2-[[2-[(R)-[2-(4-bromoanilino)-2-oxoethyl]sulfinyl]acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-thiophen-2-ylacetamide is O=C(C[S@@](=O)CC(=O)N(c1cnc2ccccc2c1)[C@@H](C(=O)NC1CCCCC1)c1cccs1)Nc1ccc(Br)cc1.
What is the InChIKey of (2S)-2-[[2-[(R)-[2-(4-bromoanilino)-2-oxoethyl]sulfinyl]acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-thiophen-2-ylacetamide?
The InChIKey is FEBUCKPVJYORPA-SBEKKQRLSA-N. The full InChI is InChI=1S/C31H31BrN4O4S2/c32-22-12-14-24(15-13-22)34-28(37)19-42(40)20-29(38)36(25-17-21-7-4-5-10-26(21)33-18-25)30(27-11-6-16-41-27)31(39)35-23-8-2-1-3-9-23/h4-7,10-18,23,30H,1-3,8-9,19-20H2,(H,34,37)(H,35,39)/t30-,42-/m1/s1.
What are the key properties of (2S)-2-[[2-[(R)-[2-(4-bromoanilino)-2-oxoethyl]sulfinyl]acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-thiophen-2-ylacetamide?
(2S)-2-[[2-[(R)-[2-(4-bromoanilino)-2-oxoethyl]sulfinyl]acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-thiophen-2-ylacetamide has a molecular weight of 667.65 g/mol, XLogP of 5.97, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(R)-[2-(4-bromoanilino)-2-oxoethyl]sulfinyl]acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-thiophen-2-ylacetamide is sourced from PubChem (CID 99655493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).