methyl (E)-2-benzamido-3-[[6-(4-chlorophenyl)sulfanyl-3-pyridinyl]amino]prop-2-enoate

C22H18ClN3O3S — CID 2801441

IUPACmethyl (E)-2-benzamido-3-[[6-(4-chlorophenyl)sulfanyl-3-pyridinyl]amino]prop-2-enoate
SMILESCOC(=O)/C(=C\Nc1ccc(Sc2ccc(Cl)cc2)nc1)NC(=O)c1ccccc1
InChIInChI=1S/C22H18ClN3O3S/c1-29-22(28)19(26-21(27)15-5-3-2-4-6-15)14-24-17-9-12-20(25-13-17)30-18-10-7-16(23)8-11-18/h2-14,24H,1H3,(H,26,27)/b19-14+
InChIKeyNXPGDYHHZIZXCS-XMHGGMMESA-N
MW439.92 g/mol
LogP4.74
Rot. Bonds7

About methyl (E)-2-benzamido-3-[[6-(4-chlorophenyl)sulfanyl-3-pyridinyl]amino]prop-2-enoate

methyl (E)-2-benzamido-3-[[6-(4-chlorophenyl)sulfanyl-3-pyridinyl]amino]prop-2-enoate (PubChem CID 2801441) has the molecular formula C22H18ClN3O3S and a molecular weight of 439.92 g/mol. Its IUPAC name is methyl (E)-2-benzamido-3-[[6-(4-chlorophenyl)sulfanyl-3-pyridinyl]amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-benzamido-3-[[6-(4-chlorophenyl)sulfanyl-3-pyridinyl]amino]prop-2-enoate
PubChem CID2801441
Molecular FormulaC22H18ClN3O3S
Molecular Weight439.92 g/mol
Exact Mass439.08
IUPAC Namemethyl (E)-2-benzamido-3-[[6-(4-chlorophenyl)sulfanyl-3-pyridinyl]amino]prop-2-enoate
SMILESCOC(=O)/C(=C\Nc1ccc(Sc2ccc(Cl)cc2)nc1)NC(=O)c1ccccc1
InChIInChI=1S/C22H18ClN3O3S/c1-29-22(28)19(26-21(27)15-5-3-2-4-6-15)14-24-17-9-12-20(25-13-17)30-18-10-7-16(23)8-11-18/h2-14,24H,1H3,(H,26,27)/b19-14+
InChIKeyNXPGDYHHZIZXCS-XMHGGMMESA-N
XLogP4.74
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-fluoroaniline;methyl (E)-2-benzamido-3-(dimethylamino)prop-2-enoate;methyl (E)-2-benzamido-3-(4-fluoroanilino)prop-2-enoate
CID 158850152
methyl (Z)-2-benzamido-3-(2-hydroxyanilino)prop-2-enoate
CID 14443750
methyl 3-(2-aminoanilino)-2-benzamidoprop-2-enoate
CID 1486062
methyl 2-benzamido-3,3-bis[(4-chlorophenyl)sulfanyl]prop-2-enoate
CID 15562206
N-[(Z)-1-(3-chloro-4-fluoroanilino)-3-oxobut-1-en-2-yl]benzamide
CID 23247284
N-[[6-(4-chlorophenyl)sulfanyl-3-pyridinyl]carbamoyl]-2,6-difluorobenzamide
CID 12912845
N-[[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]benzamide
CID 3521596
methyl (E)-2-benzamido-3-[(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)amino]prop-2-enoate
CID 147672290
methyl 2-benzamido-4-methylpent-2-enoate
CID 71400450
methyl (E)-2-[(4-chlorobenzoyl)amino]-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 10522438
methyl (E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoate
CID 1376034
methyl 2-benzamido-3-(2-ethoxyphenyl)prop-2-enoate
CID 2836669

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-benzamido-3-[[6-(4-chlorophenyl)sulfanyl-3-pyridinyl]amino]prop-2-enoate?
The IUPAC name of methyl (E)-2-benzamido-3-[[6-(4-chlorophenyl)sulfanyl-3-pyridinyl]amino]prop-2-enoate (CID 2801441) is methyl (E)-2-benzamido-3-[[6-(4-chlorophenyl)sulfanyl-3-pyridinyl]amino]prop-2-enoate.
What is the SMILES notation for methyl (E)-2-benzamido-3-[[6-(4-chlorophenyl)sulfanyl-3-pyridinyl]amino]prop-2-enoate?
The canonical SMILES for methyl (E)-2-benzamido-3-[[6-(4-chlorophenyl)sulfanyl-3-pyridinyl]amino]prop-2-enoate is COC(=O)/C(=C\Nc1ccc(Sc2ccc(Cl)cc2)nc1)NC(=O)c1ccccc1.
What is the InChIKey of methyl (E)-2-benzamido-3-[[6-(4-chlorophenyl)sulfanyl-3-pyridinyl]amino]prop-2-enoate?
The InChIKey is NXPGDYHHZIZXCS-XMHGGMMESA-N. The full InChI is InChI=1S/C22H18ClN3O3S/c1-29-22(28)19(26-21(27)15-5-3-2-4-6-15)14-24-17-9-12-20(25-13-17)30-18-10-7-16(23)8-11-18/h2-14,24H,1H3,(H,26,27)/b19-14+.
What are the key properties of methyl (E)-2-benzamido-3-[[6-(4-chlorophenyl)sulfanyl-3-pyridinyl]amino]prop-2-enoate?
methyl (E)-2-benzamido-3-[[6-(4-chlorophenyl)sulfanyl-3-pyridinyl]amino]prop-2-enoate has a molecular weight of 439.92 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-benzamido-3-[[6-(4-chlorophenyl)sulfanyl-3-pyridinyl]amino]prop-2-enoate is sourced from PubChem (CID 2801441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).