methyl 4-[4-(2-amino-5-bromophenyl)-1-methanethioyl-3,6-dihydro-2H-pyridin-6-yl]benzoate

C20H19BrN2O2S — CID 143536177

IUPACmethyl 4-[4-(2-amino-5-bromophenyl)-1-methanethioyl-3,6-dihydro-2H-pyridin-6-yl]benzoate
SMILESCOC(=O)c1ccc(C2C=C(c3cc(Br)ccc3N)CCN2C=S)cc1
InChIInChI=1S/C20H19BrN2O2S/c1-25-20(24)14-4-2-13(3-5-14)19-10-15(8-9-23(19)12-26)17-11-16(21)6-7-18(17)22/h2-7,10-12,19H,8-9,22H2,1H3
InChIKeyWICWBDSFLUJRTJ-UHFFFAOYSA-N
MW431.36 g/mol
LogP4.61
Rot. Bonds4

About methyl 4-[4-(2-amino-5-bromophenyl)-1-methanethioyl-3,6-dihydro-2H-pyridin-6-yl]benzoate

methyl 4-[4-(2-amino-5-bromophenyl)-1-methanethioyl-3,6-dihydro-2H-pyridin-6-yl]benzoate (PubChem CID 143536177) has the molecular formula C20H19BrN2O2S and a molecular weight of 431.36 g/mol. Its IUPAC name is methyl 4-[4-(2-amino-5-bromophenyl)-1-methanethioyl-3,6-dihydro-2H-pyridin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(2-amino-5-bromophenyl)-1-methanethioyl-3,6-dihydro-2H-pyridin-6-yl]benzoate
PubChem CID143536177
Molecular FormulaC20H19BrN2O2S
Molecular Weight431.36 g/mol
Exact Mass430.04
IUPAC Namemethyl 4-[4-(2-amino-5-bromophenyl)-1-methanethioyl-3,6-dihydro-2H-pyridin-6-yl]benzoate
SMILESCOC(=O)c1ccc(C2C=C(c3cc(Br)ccc3N)CCN2C=S)cc1
InChIInChI=1S/C20H19BrN2O2S/c1-25-20(24)14-4-2-13(3-5-14)19-10-15(8-9-23(19)12-26)17-11-16(21)6-7-18(17)22/h2-7,10-12,19H,8-9,22H2,1H3
InChIKeyWICWBDSFLUJRTJ-UHFFFAOYSA-N
XLogP4.61
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[4-(2-amino-5-bromophenyl)-1-methanethioyl-3,6-dihydro-2H-pyridin-6-yl]benzoate with MolForge

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Related Compounds

1-chloro-4-methoxybenzene;methyl 4-[4-(2-amino-5-bromophenyl)-1-formyl-3,6-dihydro-2H-pyridin-6-yl]benzoate
CID 143536004
ethane;methyl 4-bromobenzoate;methyl 4-cyclopropylbenzoate
CID 144872712
methyl 2-amino-5-bromobenzoate;hydrobromide
CID 162716594
methyl 4-(2-amino-4-bromophenyl)sulfanylbenzoate
CID 91877532
methyl 4-[(E)-(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]benzoate
CID 2458695
methyl 1-(2-amino-5-bromophenyl)-3,6-dihydro-2H-pyridine-4-carboxylate
CID 68641458
methyl 4-amino-3-bromobenzoate;methyl 3-bromo-4-(dimethylamino)benzoate
CID 158714477
(2S)-4-cyclopropylidene-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylic acid
CID 175559061
benzyl (6S)-6-(4-methoxycarbonylphenyl)-4-thiophen-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170632850
methyl 4-amino-3-(4-methylpiperidin-1-yl)benzoate
CID 82790891
benzyl (6S)-6-(4-methoxycarbonylphenyl)-4-(1,2-thiazol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170632772
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2-amino-5-bromophenyl)-1-methanethioyl-3,6-dihydro-2H-pyridin-6-yl]benzoate?
The IUPAC name of methyl 4-[4-(2-amino-5-bromophenyl)-1-methanethioyl-3,6-dihydro-2H-pyridin-6-yl]benzoate (CID 143536177) is methyl 4-[4-(2-amino-5-bromophenyl)-1-methanethioyl-3,6-dihydro-2H-pyridin-6-yl]benzoate.
What is the SMILES notation for methyl 4-[4-(2-amino-5-bromophenyl)-1-methanethioyl-3,6-dihydro-2H-pyridin-6-yl]benzoate?
The canonical SMILES for methyl 4-[4-(2-amino-5-bromophenyl)-1-methanethioyl-3,6-dihydro-2H-pyridin-6-yl]benzoate is COC(=O)c1ccc(C2C=C(c3cc(Br)ccc3N)CCN2C=S)cc1.
What is the InChIKey of methyl 4-[4-(2-amino-5-bromophenyl)-1-methanethioyl-3,6-dihydro-2H-pyridin-6-yl]benzoate?
The InChIKey is WICWBDSFLUJRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O2S/c1-25-20(24)14-4-2-13(3-5-14)19-10-15(8-9-23(19)12-26)17-11-16(21)6-7-18(17)22/h2-7,10-12,19H,8-9,22H2,1H3.
What are the key properties of methyl 4-[4-(2-amino-5-bromophenyl)-1-methanethioyl-3,6-dihydro-2H-pyridin-6-yl]benzoate?
methyl 4-[4-(2-amino-5-bromophenyl)-1-methanethioyl-3,6-dihydro-2H-pyridin-6-yl]benzoate has a molecular weight of 431.36 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2-amino-5-bromophenyl)-1-methanethioyl-3,6-dihydro-2H-pyridin-6-yl]benzoate is sourced from PubChem (CID 143536177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).