(Z)-2-methyl-4-oxo-4-[4-[(2R)-1-oxo-1-(quinolin-3-ylamino)propan-2-yl]sulfanylanilino]but-2-enoic acid

C23H21N3O4S — CID 93267079

IUPAC(Z)-2-methyl-4-oxo-4-[4-[(2R)-1-oxo-1-(quinolin-3-ylamino)propan-2-yl]sulfanylanilino]but-2-enoic acid
SMILESC/C(=C/C(=O)Nc1ccc(S[C@H](C)C(=O)Nc2cnc3ccccc3c2)cc1)C(=O)O
InChIInChI=1S/C23H21N3O4S/c1-14(23(29)30)11-21(27)25-17-7-9-19(10-8-17)31-15(2)22(28)26-18-12-16-5-3-4-6-20(16)24-13-18/h3-13,15H,1-2H3,(H,25,27)(H,26,28)(H,29,30)/b14-11-/t15-/m1/s1
InChIKeyDIFRKOSZUDAHTA-QKXCFHHRSA-N
MW435.51 g/mol
LogP4.32
Rot. Bonds7

About (Z)-2-methyl-4-oxo-4-[4-[(2R)-1-oxo-1-(quinolin-3-ylamino)propan-2-yl]sulfanylanilino]but-2-enoic acid

(Z)-2-methyl-4-oxo-4-[4-[(2R)-1-oxo-1-(quinolin-3-ylamino)propan-2-yl]sulfanylanilino]but-2-enoic acid (PubChem CID 93267079) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is (Z)-2-methyl-4-oxo-4-[4-[(2R)-1-oxo-1-(quinolin-3-ylamino)propan-2-yl]sulfanylanilino]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-methyl-4-oxo-4-[4-[(2R)-1-oxo-1-(quinolin-3-ylamino)propan-2-yl]sulfanylanilino]but-2-enoic acid
PubChem CID93267079
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Name(Z)-2-methyl-4-oxo-4-[4-[(2R)-1-oxo-1-(quinolin-3-ylamino)propan-2-yl]sulfanylanilino]but-2-enoic acid
SMILESC/C(=C/C(=O)Nc1ccc(S[C@H](C)C(=O)Nc2cnc3ccccc3c2)cc1)C(=O)O
InChIInChI=1S/C23H21N3O4S/c1-14(23(29)30)11-21(27)25-17-7-9-19(10-8-17)31-15(2)22(28)26-18-12-16-5-3-4-6-20(16)24-13-18/h3-13,15H,1-2H3,(H,25,27)(H,26,28)(H,29,30)/b14-11-/t15-/m1/s1
InChIKeyDIFRKOSZUDAHTA-QKXCFHHRSA-N
XLogP4.32
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-(4-aminophenyl)sulfanyl-N-quinolin-3-ylpropanamide
CID 19059113
(Z)-2-methyl-4-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 19059410
(E)-4-[4-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid
CID 124658145
(Z)-2-methyl-4-[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 93136982
(Z)-2-methyl-4-[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 19059445
(Z)-2-methyl-4-oxo-4-[4-[(2R)-1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid
CID 93267076
(Z)-4-[4-[(2R)-1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid
CID 93267089
(Z)-4-[4-[(2S)-1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid
CID 93267090
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-quinolin-3-ylpropanamide
CID 42938023
N-phenyl-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide
CID 19712373
N-phenyl-2-phenylsulfanylpropanamide
CID 2889315
(2R)-2-(4-methylphenyl)sulfanyl-N-naphthalen-2-ylpropanamide
CID 126117082

Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-4-oxo-4-[4-[(2R)-1-oxo-1-(quinolin-3-ylamino)propan-2-yl]sulfanylanilino]but-2-enoic acid?
The IUPAC name of (Z)-2-methyl-4-oxo-4-[4-[(2R)-1-oxo-1-(quinolin-3-ylamino)propan-2-yl]sulfanylanilino]but-2-enoic acid (CID 93267079) is (Z)-2-methyl-4-oxo-4-[4-[(2R)-1-oxo-1-(quinolin-3-ylamino)propan-2-yl]sulfanylanilino]but-2-enoic acid.
What is the SMILES notation for (Z)-2-methyl-4-oxo-4-[4-[(2R)-1-oxo-1-(quinolin-3-ylamino)propan-2-yl]sulfanylanilino]but-2-enoic acid?
The canonical SMILES for (Z)-2-methyl-4-oxo-4-[4-[(2R)-1-oxo-1-(quinolin-3-ylamino)propan-2-yl]sulfanylanilino]but-2-enoic acid is C/C(=C/C(=O)Nc1ccc(S[C@H](C)C(=O)Nc2cnc3ccccc3c2)cc1)C(=O)O.
What is the InChIKey of (Z)-2-methyl-4-oxo-4-[4-[(2R)-1-oxo-1-(quinolin-3-ylamino)propan-2-yl]sulfanylanilino]but-2-enoic acid?
The InChIKey is DIFRKOSZUDAHTA-QKXCFHHRSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-14(23(29)30)11-21(27)25-17-7-9-19(10-8-17)31-15(2)22(28)26-18-12-16-5-3-4-6-20(16)24-13-18/h3-13,15H,1-2H3,(H,25,27)(H,26,28)(H,29,30)/b14-11-/t15-/m1/s1.
What are the key properties of (Z)-2-methyl-4-oxo-4-[4-[(2R)-1-oxo-1-(quinolin-3-ylamino)propan-2-yl]sulfanylanilino]but-2-enoic acid?
(Z)-2-methyl-4-oxo-4-[4-[(2R)-1-oxo-1-(quinolin-3-ylamino)propan-2-yl]sulfanylanilino]but-2-enoic acid has a molecular weight of 435.51 g/mol, XLogP of 4.32, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-4-oxo-4-[4-[(2R)-1-oxo-1-(quinolin-3-ylamino)propan-2-yl]sulfanylanilino]but-2-enoic acid is sourced from PubChem (CID 93267079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).