(E,2E)-6-[5-[3-amino-3-(2-chloro-6-methylphenyl)-2-(cyclopropanecarbonyl)prop-2-enoxy]-2-formamidophenyl]-2-(sulfanylmethylidene)hex-3-enoic acid

C28H29ClN2O5S — CID 175637326

IUPAC(E,2E)-6-[5-[3-amino-3-(2-chloro-6-methylphenyl)-2-(cyclopropanecarbonyl)prop-2-enoxy]-2-formamidophenyl]-2-(sulfanylmethylidene)hex-3-enoic acid
SMILESCc1cccc(Cl)c1C(N)=C(COc1ccc(NC=O)c(CC/C=C/C(=C\S)C(=O)O)c1)C(=O)C1CC1
InChIInChI=1S/C28H29ClN2O5S/c1-17-5-4-8-23(29)25(17)26(30)22(27(33)18-9-10-18)14-36-21-11-12-24(31-16-32)19(13-21)6-2-3-7-20(15-37)28(34)35/h3-5,7-8,11-13,15-16,18,37H,2,6,9-10,14,30H2,1H3,(H,31,32)(H,34,35)/b7-3+,20-15+,26-22?
InChIKeyVSXUHHAMMPDKQS-CWJZACMQSA-N
MW541.07 g/mol
LogP5.33
Rot. Bonds13

About (E,2E)-6-[5-[3-amino-3-(2-chloro-6-methylphenyl)-2-(cyclopropanecarbonyl)prop-2-enoxy]-2-formamidophenyl]-2-(sulfanylmethylidene)hex-3-enoic acid

(E,2E)-6-[5-[3-amino-3-(2-chloro-6-methylphenyl)-2-(cyclopropanecarbonyl)prop-2-enoxy]-2-formamidophenyl]-2-(sulfanylmethylidene)hex-3-enoic acid (PubChem CID 175637326) has the molecular formula C28H29ClN2O5S and a molecular weight of 541.07 g/mol. Its IUPAC name is (E,2E)-6-[5-[3-amino-3-(2-chloro-6-methylphenyl)-2-(cyclopropanecarbonyl)prop-2-enoxy]-2-formamidophenyl]-2-(sulfanylmethylidene)hex-3-enoic acid.

Molecular Properties

Compound Name(E,2E)-6-[5-[3-amino-3-(2-chloro-6-methylphenyl)-2-(cyclopropanecarbonyl)prop-2-enoxy]-2-formamidophenyl]-2-(sulfanylmethylidene)hex-3-enoic acid
PubChem CID175637326
Molecular FormulaC28H29ClN2O5S
Molecular Weight541.07 g/mol
Exact Mass540.15
IUPAC Name(E,2E)-6-[5-[3-amino-3-(2-chloro-6-methylphenyl)-2-(cyclopropanecarbonyl)prop-2-enoxy]-2-formamidophenyl]-2-(sulfanylmethylidene)hex-3-enoic acid
SMILESCc1cccc(Cl)c1C(N)=C(COc1ccc(NC=O)c(CC/C=C/C(=C\S)C(=O)O)c1)C(=O)C1CC1
InChIInChI=1S/C28H29ClN2O5S/c1-17-5-4-8-23(29)25(17)26(30)22(27(33)18-9-10-18)14-36-21-11-12-24(31-16-32)19(13-21)6-2-3-7-20(15-37)28(34)35/h3-5,7-8,11-13,15-16,18,37H,2,6,9-10,14,30H2,1H3,(H,31,32)(H,34,35)/b7-3+,20-15+,26-22?
InChIKeyVSXUHHAMMPDKQS-CWJZACMQSA-N
XLogP5.33
TPSA118.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.07
LogP ≤ 55.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[6-[3-amino-3-(2-chloro-6-methylphenyl)-2-(cyclopropanecarbonyl)prop-2-enoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-3-chloro-N-oxobenzamide
CID 175637216
sodium (Z)-3-amino-2-[[3-chloro-4-[2-(4-sulfenatophenyl)cyclopropyl]phenoxy]methyl]-1-cyclopropyl-3-(2,6-dimethylphenyl)prop-2-en-1-one
CID 153401958
[2-[(9-carboxy-5,6-dihydrobenzo[b][1]benzoxepin-2-yl)oxymethyl]-3-cyclopropyl-1-(2,6-dichlorophenyl)-3-oxoprop-1-enyl]azanium
CID 163674263
2-(4-chloro-3-ethylphenoxy)-N-(2-methylphenyl)acetamide
CID 18074792
2-(4-chloro-3-ethylphenoxy)-1-(3-methylphenyl)ethanone
CID 63567266
5-[2-[4-[(2E)-2-[amino(cyclopropyl)methylidene]-3-(2,6-dichlorophenyl)but-3-enoxy]-2-chlorophenyl]cyclopropyl]pyridine-2-carboxylic acid
CID 145156935
CID 70014090
CID 70014090
N-benzyl-2-(4-chloro-3-ethylphenoxy)acetamide
CID 7642627
2-[4-(cyclobutanecarbonylamino)-3-methylphenoxy]acetic acid
CID 119231823
cis-(1S,3R)-3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120677149
2-(4-chloro-3-ethylphenoxy)-1-(2-methylphenyl)ethanone
CID 63567105
(2S)-2-[(2-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-cyclohexylbutanamide
CID 100555429

Frequently Asked Questions

What is the IUPAC name of (E,2E)-6-[5-[3-amino-3-(2-chloro-6-methylphenyl)-2-(cyclopropanecarbonyl)prop-2-enoxy]-2-formamidophenyl]-2-(sulfanylmethylidene)hex-3-enoic acid?
The IUPAC name of (E,2E)-6-[5-[3-amino-3-(2-chloro-6-methylphenyl)-2-(cyclopropanecarbonyl)prop-2-enoxy]-2-formamidophenyl]-2-(sulfanylmethylidene)hex-3-enoic acid (CID 175637326) is (E,2E)-6-[5-[3-amino-3-(2-chloro-6-methylphenyl)-2-(cyclopropanecarbonyl)prop-2-enoxy]-2-formamidophenyl]-2-(sulfanylmethylidene)hex-3-enoic acid.
What is the SMILES notation for (E,2E)-6-[5-[3-amino-3-(2-chloro-6-methylphenyl)-2-(cyclopropanecarbonyl)prop-2-enoxy]-2-formamidophenyl]-2-(sulfanylmethylidene)hex-3-enoic acid?
The canonical SMILES for (E,2E)-6-[5-[3-amino-3-(2-chloro-6-methylphenyl)-2-(cyclopropanecarbonyl)prop-2-enoxy]-2-formamidophenyl]-2-(sulfanylmethylidene)hex-3-enoic acid is Cc1cccc(Cl)c1C(N)=C(COc1ccc(NC=O)c(CC/C=C/C(=C\S)C(=O)O)c1)C(=O)C1CC1.
What is the InChIKey of (E,2E)-6-[5-[3-amino-3-(2-chloro-6-methylphenyl)-2-(cyclopropanecarbonyl)prop-2-enoxy]-2-formamidophenyl]-2-(sulfanylmethylidene)hex-3-enoic acid?
The InChIKey is VSXUHHAMMPDKQS-CWJZACMQSA-N. The full InChI is InChI=1S/C28H29ClN2O5S/c1-17-5-4-8-23(29)25(17)26(30)22(27(33)18-9-10-18)14-36-21-11-12-24(31-16-32)19(13-21)6-2-3-7-20(15-37)28(34)35/h3-5,7-8,11-13,15-16,18,37H,2,6,9-10,14,30H2,1H3,(H,31,32)(H,34,35)/b7-3+,20-15+,26-22?.
What are the key properties of (E,2E)-6-[5-[3-amino-3-(2-chloro-6-methylphenyl)-2-(cyclopropanecarbonyl)prop-2-enoxy]-2-formamidophenyl]-2-(sulfanylmethylidene)hex-3-enoic acid?
(E,2E)-6-[5-[3-amino-3-(2-chloro-6-methylphenyl)-2-(cyclopropanecarbonyl)prop-2-enoxy]-2-formamidophenyl]-2-(sulfanylmethylidene)hex-3-enoic acid has a molecular weight of 541.07 g/mol, XLogP of 5.33, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2E)-6-[5-[3-amino-3-(2-chloro-6-methylphenyl)-2-(cyclopropanecarbonyl)prop-2-enoxy]-2-formamidophenyl]-2-(sulfanylmethylidene)hex-3-enoic acid is sourced from PubChem (CID 175637326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).