N-[3-[(2E)-2-[(E)-4-[1,3-bis(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]but-2-enylidene]-3,3-dimethyl-5-sulfanylindol-1-yl]propyl]-2-chloroacetamide

C35H31ClF2N4O3S2 — CID 143637647

IUPACN-[3-[(2E)-2-[(E)-4-[1,3-bis(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]but-2-enylidene]-3,3-dimethyl-5-sulfanylindol-1-yl]propyl]-2-chloroacetamide
SMILESCC1(C)/C(=C\C=C\C=C2C(=O)N(c3ccc(F)cc3)C(=S)N(c3ccc(F)cc3)C2=O)N(CCCNC(=O)CCl)c2ccc(S)cc21
InChIInChI=1S/C35H31ClF2N4O3S2/c1-35(2)28-20-26(46)16-17-29(28)40(19-5-18-39-31(43)21-36)30(35)7-4-3-6-27-32(44)41(24-12-8-22(37)9-13-24)34(47)42(33(27)45)25-14-10-23(38)11-15-25/h3-4,6-17,20,46H,5,18-19,21H2,1-2H3,(H,39,43)/b4-3+,30-7+
InChIKeyZXWVKASIUQFUOL-MMMCZTKBSA-N
MW693.24 g/mol
LogP6.83
Rot. Bonds9

About N-[3-[(2E)-2-[(E)-4-[1,3-bis(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]but-2-enylidene]-3,3-dimethyl-5-sulfanylindol-1-yl]propyl]-2-chloroacetamide

N-[3-[(2E)-2-[(E)-4-[1,3-bis(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]but-2-enylidene]-3,3-dimethyl-5-sulfanylindol-1-yl]propyl]-2-chloroacetamide (PubChem CID 143637647) has the molecular formula C35H31ClF2N4O3S2 and a molecular weight of 693.24 g/mol. Its IUPAC name is N-[3-[(2E)-2-[(E)-4-[1,3-bis(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]but-2-enylidene]-3,3-dimethyl-5-sulfanylindol-1-yl]propyl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[3-[(2E)-2-[(E)-4-[1,3-bis(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]but-2-enylidene]-3,3-dimethyl-5-sulfanylindol-1-yl]propyl]-2-chloroacetamide
PubChem CID143637647
Molecular FormulaC35H31ClF2N4O3S2
Molecular Weight693.24 g/mol
Exact Mass692.15
IUPAC NameN-[3-[(2E)-2-[(E)-4-[1,3-bis(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]but-2-enylidene]-3,3-dimethyl-5-sulfanylindol-1-yl]propyl]-2-chloroacetamide
SMILESCC1(C)/C(=C\C=C\C=C2C(=O)N(c3ccc(F)cc3)C(=S)N(c3ccc(F)cc3)C2=O)N(CCCNC(=O)CCl)c2ccc(S)cc21
InChIInChI=1S/C35H31ClF2N4O3S2/c1-35(2)28-20-26(46)16-17-29(28)40(19-5-18-39-31(43)21-36)30(35)7-4-3-6-27-32(44)41(24-12-8-22(37)9-13-24)34(47)42(33(27)45)25-14-10-23(38)11-15-25/h3-4,6-17,20,46H,5,18-19,21H2,1-2H3,(H,39,43)/b4-3+,30-7+
InChIKeyZXWVKASIUQFUOL-MMMCZTKBSA-N
XLogP6.83
TPSA72.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.24
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze N-[3-[(2E)-2-[(E)-4-[1,3-bis(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]but-2-enylidene]-3,3-dimethyl-5-sulfanylindol-1-yl]propyl]-2-chloroacetamide with MolForge

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Related Compounds

N-[3-[(2E)-3,3-dimethyl-2-[(E,4Z)-4-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-3-ium-5-ylidene)but-2-enylidene]-5-sulfanylindol-1-yl]propyl]butanamide
CID 143637718
N-[3-[(2E)-2-[(E)-4-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-5-[hydroxy(dimethyl)-λ4-sulfanyl]-3,3-dimethylindol-1-yl]propyl]propanamide;ethane
CID 143637724
(2Z)-1-[3-[(2-chloroacetyl)amino]propyl]-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
CID 89289382
2-chloro-N-[3-[(2Z)-5-hydroxysulfanyl-2-[(2E,4E)-5-[3-(3-hydroxysulfanylpropyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propyl]acetamide
CID 143637695
(2E,4E,6E)-N-benzyl-2-[1-(benzylamino)ethenyl]-6-[3,3-dimethyl-5-methylsulfanyl-1-[3-(propanoylamino)propyl]indol-2-ylidene]hexa-2,4-dienamide
CID 143637645
1-[6-(6-azaniumylhexylamino)-6-oxohexyl]-3,3-dimethyl-2-[3-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]indole-5-sulfonate
CID 126455644
potassium (2E)-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
CID 123132162
(2E)-1-[6-(6-aminohexylamino)-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
CID 169450544
potassium 2-[3-[5-[(2-chloroacetyl)amino]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-[3-(trioxido-λ4-sulfanyl)propyl]indole-5-sulfonate
CID 50910698
(2E)-3,3-dimethyl-2-[(E,4Z)-4-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]but-2-enylidene]-1-(2-sulfoethyl)indole-5-sulfonic acid
CID 25255026
3-[(2-chloroacetyl)-[3-[(2E)-2-[(E)-4-(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)but-2-enylidene]-3,3-dimethylindol-1-yl]propyl]amino]propane-1-sulfonic acid
CID 143637739
3-[2-[4-(3,5-diethyl-2,6-dioxo-4-sulfanylidenecyclohexylidene)but-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
CID 58625612

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2E)-2-[(E)-4-[1,3-bis(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]but-2-enylidene]-3,3-dimethyl-5-sulfanylindol-1-yl]propyl]-2-chloroacetamide?
The IUPAC name of N-[3-[(2E)-2-[(E)-4-[1,3-bis(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]but-2-enylidene]-3,3-dimethyl-5-sulfanylindol-1-yl]propyl]-2-chloroacetamide (CID 143637647) is N-[3-[(2E)-2-[(E)-4-[1,3-bis(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]but-2-enylidene]-3,3-dimethyl-5-sulfanylindol-1-yl]propyl]-2-chloroacetamide.
What is the SMILES notation for N-[3-[(2E)-2-[(E)-4-[1,3-bis(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]but-2-enylidene]-3,3-dimethyl-5-sulfanylindol-1-yl]propyl]-2-chloroacetamide?
The canonical SMILES for N-[3-[(2E)-2-[(E)-4-[1,3-bis(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]but-2-enylidene]-3,3-dimethyl-5-sulfanylindol-1-yl]propyl]-2-chloroacetamide is CC1(C)/C(=C\C=C\C=C2C(=O)N(c3ccc(F)cc3)C(=S)N(c3ccc(F)cc3)C2=O)N(CCCNC(=O)CCl)c2ccc(S)cc21.
What is the InChIKey of N-[3-[(2E)-2-[(E)-4-[1,3-bis(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]but-2-enylidene]-3,3-dimethyl-5-sulfanylindol-1-yl]propyl]-2-chloroacetamide?
The InChIKey is ZXWVKASIUQFUOL-MMMCZTKBSA-N. The full InChI is InChI=1S/C35H31ClF2N4O3S2/c1-35(2)28-20-26(46)16-17-29(28)40(19-5-18-39-31(43)21-36)30(35)7-4-3-6-27-32(44)41(24-12-8-22(37)9-13-24)34(47)42(33(27)45)25-14-10-23(38)11-15-25/h3-4,6-17,20,46H,5,18-19,21H2,1-2H3,(H,39,43)/b4-3+,30-7+.
What are the key properties of N-[3-[(2E)-2-[(E)-4-[1,3-bis(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]but-2-enylidene]-3,3-dimethyl-5-sulfanylindol-1-yl]propyl]-2-chloroacetamide?
N-[3-[(2E)-2-[(E)-4-[1,3-bis(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]but-2-enylidene]-3,3-dimethyl-5-sulfanylindol-1-yl]propyl]-2-chloroacetamide has a molecular weight of 693.24 g/mol, XLogP of 6.83, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2E)-2-[(E)-4-[1,3-bis(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]but-2-enylidene]-3,3-dimethyl-5-sulfanylindol-1-yl]propyl]-2-chloroacetamide is sourced from PubChem (CID 143637647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).