N-[(E)-3-[3-(1-carbazol-9-yl-1-oxobutan-2-yl)sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C36H29N3O3S2 — CID 19300829

IUPACN-[(E)-3-[3-(1-carbazol-9-yl-1-oxobutan-2-yl)sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCCC(Sc1cccc(NC(=O)/C(=C\c2cccs2)NC(=O)c2ccccc2)c1)C(=O)n1c2ccccc2c2ccccc21
InChIInChI=1S/C36H29N3O3S2/c1-2-33(36(42)39-31-19-8-6-17-28(31)29-18-7-9-20-32(29)39)44-27-15-10-14-25(22-27)37-35(41)30(23-26-16-11-21-43-26)38-34(40)24-12-4-3-5-13-24/h3-23,33H,2H2,1H3,(H,37,41)(H,38,40)/b30-23+
InChIKeyBPELXGSHIGWUHP-JJKYIXSRSA-N
MW615.78 g/mol
LogP8.48
Rot. Bonds9

About N-[(E)-3-[3-(1-carbazol-9-yl-1-oxobutan-2-yl)sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

N-[(E)-3-[3-(1-carbazol-9-yl-1-oxobutan-2-yl)sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 19300829) has the molecular formula C36H29N3O3S2 and a molecular weight of 615.78 g/mol. Its IUPAC name is N-[(E)-3-[3-(1-carbazol-9-yl-1-oxobutan-2-yl)sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[3-(1-carbazol-9-yl-1-oxobutan-2-yl)sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
PubChem CID19300829
Molecular FormulaC36H29N3O3S2
Molecular Weight615.78 g/mol
Exact Mass615.17
IUPAC NameN-[(E)-3-[3-(1-carbazol-9-yl-1-oxobutan-2-yl)sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCCC(Sc1cccc(NC(=O)/C(=C\c2cccs2)NC(=O)c2ccccc2)c1)C(=O)n1c2ccccc2c2ccccc21
InChIInChI=1S/C36H29N3O3S2/c1-2-33(36(42)39-31-19-8-6-17-28(31)29-18-7-9-20-32(29)39)44-27-15-10-14-25(22-27)37-35(41)30(23-26-16-11-21-43-26)38-34(40)24-12-4-3-5-13-24/h3-23,33H,2H2,1H3,(H,37,41)(H,38,40)/b30-23+
InChIKeyBPELXGSHIGWUHP-JJKYIXSRSA-N
XLogP8.48
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.78
LogP ≤ 58.48
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

N-[(Z)-3-[3-[1-(4-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 19312965
N-[(E)-3-[3-(1-carbazol-9-yl-1-oxobutan-2-yl)sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19300416
N-[(Z)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 19313002
3-[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 19312852
N-[(Z)-3-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 19312968
N-[(Z)-3-[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 19312838
N-[(Z)-3-(3-acetylanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 2262889
ethyl 2-[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19053534
N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19300708
N-[(Z)-3-[3-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19300644
N-[(Z)-3-[3-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 19312803
N-[(Z)-3-[3-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 19312927

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-(1-carbazol-9-yl-1-oxobutan-2-yl)sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-[3-(1-carbazol-9-yl-1-oxobutan-2-yl)sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 19300829) is N-[(E)-3-[3-(1-carbazol-9-yl-1-oxobutan-2-yl)sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-[3-(1-carbazol-9-yl-1-oxobutan-2-yl)sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-[3-(1-carbazol-9-yl-1-oxobutan-2-yl)sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2cccs2)NC(=O)c2ccccc2)c1)C(=O)n1c2ccccc2c2ccccc21.
What is the InChIKey of N-[(E)-3-[3-(1-carbazol-9-yl-1-oxobutan-2-yl)sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The InChIKey is BPELXGSHIGWUHP-JJKYIXSRSA-N. The full InChI is InChI=1S/C36H29N3O3S2/c1-2-33(36(42)39-31-19-8-6-17-28(31)29-18-7-9-20-32(29)39)44-27-15-10-14-25(22-27)37-35(41)30(23-26-16-11-21-43-26)38-34(40)24-12-4-3-5-13-24/h3-23,33H,2H2,1H3,(H,37,41)(H,38,40)/b30-23+.
What are the key properties of N-[(E)-3-[3-(1-carbazol-9-yl-1-oxobutan-2-yl)sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
N-[(E)-3-[3-(1-carbazol-9-yl-1-oxobutan-2-yl)sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 615.78 g/mol, XLogP of 8.48, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[3-(1-carbazol-9-yl-1-oxobutan-2-yl)sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19300829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).