2-[(3E)-3-[1-[2-formamido-5-(methylaminosulfanyl)phenyl]ethylidene]-6-methoxy-1,2-dihydroinden-1-yl]acetic acid

C22H24N2O4S — CID 143004555

IUPAC2-[(3E)-3-[1-[2-formamido-5-(methylaminosulfanyl)phenyl]ethylidene]-6-methoxy-1,2-dihydroinden-1-yl]acetic acid
SMILESCNSc1ccc(NC=O)c(/C(C)=C2\CC(CC(=O)O)c3cc(OC)ccc32)c1
InChIInChI=1S/C22H24N2O4S/c1-13(19-11-16(29-23-2)5-7-21(19)24-12-25)18-8-14(9-22(26)27)20-10-15(28-3)4-6-17(18)20/h4-7,10-12,14,23H,8-9H2,1-3H3,(H,24,25)(H,26,27)/b18-13+
InChIKeySXNJOBZRCHUZFE-QGOAFFKASA-N
MW412.51 g/mol
LogP4.38
Rot. Bonds8

About 2-[(3E)-3-[1-[2-formamido-5-(methylaminosulfanyl)phenyl]ethylidene]-6-methoxy-1,2-dihydroinden-1-yl]acetic acid

2-[(3E)-3-[1-[2-formamido-5-(methylaminosulfanyl)phenyl]ethylidene]-6-methoxy-1,2-dihydroinden-1-yl]acetic acid (PubChem CID 143004555) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is 2-[(3E)-3-[1-[2-formamido-5-(methylaminosulfanyl)phenyl]ethylidene]-6-methoxy-1,2-dihydroinden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3E)-3-[1-[2-formamido-5-(methylaminosulfanyl)phenyl]ethylidene]-6-methoxy-1,2-dihydroinden-1-yl]acetic acid
PubChem CID143004555
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name2-[(3E)-3-[1-[2-formamido-5-(methylaminosulfanyl)phenyl]ethylidene]-6-methoxy-1,2-dihydroinden-1-yl]acetic acid
SMILESCNSc1ccc(NC=O)c(/C(C)=C2\CC(CC(=O)O)c3cc(OC)ccc32)c1
InChIInChI=1S/C22H24N2O4S/c1-13(19-11-16(29-23-2)5-7-21(19)24-12-25)18-8-14(9-22(26)27)20-10-15(28-3)4-6-17(18)20/h4-7,10-12,14,23H,8-9H2,1-3H3,(H,24,25)(H,26,27)/b18-13+
InChIKeySXNJOBZRCHUZFE-QGOAFFKASA-N
XLogP4.38
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(3-hydroxyimino-6-methoxy-1,2-dihydroinden-1-yl)acetate
CID 86650493
2-[(3S)-5-methoxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 129361652
2-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)acetic acid
CID 83911058
N-(4-methoxy-2-phenylphenyl)acetamide;N-(4-methoxy-2-phenylphenyl)formamide
CID 145233862
2-(6-methoxy-3-oxo-1,2-dihydroinden-1-yl)acetaldehyde
CID 23587254
2-[4-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]acetic acid
CID 68632168
2-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]acetic acid
CID 70891893
1-(5-methoxy-2,3-dihydro-1-benzofuran-3-yl)propan-2-one
CID 117202321
(2R)-2-amino-N-(2-formamido-5-methoxyphenyl)propanamide
CID 143527427
ethane;methane;N-(4-methoxyphenyl)sulfanylmethanamine
CID 169189354
N-[2-(5-methoxy-2,3-dihydro-1H-inden-1-yl)ethyl]acetamide
CID 22922683
N-[2-[5-(hydroxymethyl)furan-2-yl]-5-methoxyphenyl]formamide
CID 168652571

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-3-[1-[2-formamido-5-(methylaminosulfanyl)phenyl]ethylidene]-6-methoxy-1,2-dihydroinden-1-yl]acetic acid?
The IUPAC name of 2-[(3E)-3-[1-[2-formamido-5-(methylaminosulfanyl)phenyl]ethylidene]-6-methoxy-1,2-dihydroinden-1-yl]acetic acid (CID 143004555) is 2-[(3E)-3-[1-[2-formamido-5-(methylaminosulfanyl)phenyl]ethylidene]-6-methoxy-1,2-dihydroinden-1-yl]acetic acid.
What is the SMILES notation for 2-[(3E)-3-[1-[2-formamido-5-(methylaminosulfanyl)phenyl]ethylidene]-6-methoxy-1,2-dihydroinden-1-yl]acetic acid?
The canonical SMILES for 2-[(3E)-3-[1-[2-formamido-5-(methylaminosulfanyl)phenyl]ethylidene]-6-methoxy-1,2-dihydroinden-1-yl]acetic acid is CNSc1ccc(NC=O)c(/C(C)=C2\CC(CC(=O)O)c3cc(OC)ccc32)c1.
What is the InChIKey of 2-[(3E)-3-[1-[2-formamido-5-(methylaminosulfanyl)phenyl]ethylidene]-6-methoxy-1,2-dihydroinden-1-yl]acetic acid?
The InChIKey is SXNJOBZRCHUZFE-QGOAFFKASA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-13(19-11-16(29-23-2)5-7-21(19)24-12-25)18-8-14(9-22(26)27)20-10-15(28-3)4-6-17(18)20/h4-7,10-12,14,23H,8-9H2,1-3H3,(H,24,25)(H,26,27)/b18-13+.
What are the key properties of 2-[(3E)-3-[1-[2-formamido-5-(methylaminosulfanyl)phenyl]ethylidene]-6-methoxy-1,2-dihydroinden-1-yl]acetic acid?
2-[(3E)-3-[1-[2-formamido-5-(methylaminosulfanyl)phenyl]ethylidene]-6-methoxy-1,2-dihydroinden-1-yl]acetic acid has a molecular weight of 412.51 g/mol, XLogP of 4.38, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-3-[1-[2-formamido-5-(methylaminosulfanyl)phenyl]ethylidene]-6-methoxy-1,2-dihydroinden-1-yl]acetic acid is sourced from PubChem (CID 143004555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).