N-benzhydryl-2-[(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide

C43H38FN3O4S — CID 126191929

IUPACN-benzhydryl-2-[(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
SMILESC=C/C=C\C(=C/C)N1C(=O)/C(=C/c2ccc(OCc3cccc(F)c3)c(CC=C)c2)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H38FN3O4S/c1-4-7-22-36(6-3)47-42(50)37(27-30-23-24-38(34(25-30)15-5-2)51-28-31-16-14-21-35(44)26-31)41(49)46-43(47)52-29-39(48)45-40(32-17-10-8-11-18-32)33-19-12-9-13-20-33/h4-14,16-27,40H,1-2,15,28-29H2,3H3,(H,45,48)/b22-7-,36-6+,37-27+
InChIKeyOMHMPLLSJGFTMV-FPWNFMMKSA-N
MW711.86 g/mol
LogP8.53
Rot. Bonds14

About N-benzhydryl-2-[(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide

N-benzhydryl-2-[(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide (PubChem CID 126191929) has the molecular formula C43H38FN3O4S and a molecular weight of 711.86 g/mol. Its IUPAC name is N-benzhydryl-2-[(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-benzhydryl-2-[(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
PubChem CID126191929
Molecular FormulaC43H38FN3O4S
Molecular Weight711.86 g/mol
Exact Mass711.26
IUPAC NameN-benzhydryl-2-[(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
SMILESC=C/C=C\C(=C/C)N1C(=O)/C(=C/c2ccc(OCc3cccc(F)c3)c(CC=C)c2)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H38FN3O4S/c1-4-7-22-36(6-3)47-42(50)37(27-30-23-24-38(34(25-30)15-5-2)51-28-31-16-14-21-35(44)26-31)41(49)46-43(47)52-29-39(48)45-40(32-17-10-8-11-18-32)33-19-12-9-13-20-33/h4-14,16-27,40H,1-2,15,28-29H2,3H3,(H,45,48)/b22-7-,36-6+,37-27+
InChIKeyOMHMPLLSJGFTMV-FPWNFMMKSA-N
XLogP8.53
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.86
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-benzhydryl-2-[(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzhydryl-2-[(5E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxo-5-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]pyrimidin-2-yl]sulfanylacetamide
CID 126191514
N-benzhydryl-2-[(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
CID 126189574
N-benzhydryl-2-[(5E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
CID 126188380
N-benzhydryl-2-[(5E)-5-[[3,5-dichloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
CID 126191399
N-benzhydryl-2-[(5E)-5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
CID 126188164
N-benzhydryl-2-[(5E)-5-[[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
CID 126191839
N-benzhydryl-2-[(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
CID 126191864
N-benzhydryl-2-[(5E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
CID 126188837
N-benzhydryl-2-[(5E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(4-iodophenyl)methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
CID 126191231
N-benzhydryl-2-[(5E)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
CID 126192145
N-benzhydryl-2-[(5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
CID 126189999
N-benzhydryl-2-[(5E)-5-[(4-bromophenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
CID 126190446

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-[(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-benzhydryl-2-[(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide (CID 126191929) is N-benzhydryl-2-[(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-benzhydryl-2-[(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-benzhydryl-2-[(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide is C=C/C=C\C(=C/C)N1C(=O)/C(=C/c2ccc(OCc3cccc(F)c3)c(CC=C)c2)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of N-benzhydryl-2-[(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide?
The InChIKey is OMHMPLLSJGFTMV-FPWNFMMKSA-N. The full InChI is InChI=1S/C43H38FN3O4S/c1-4-7-22-36(6-3)47-42(50)37(27-30-23-24-38(34(25-30)15-5-2)51-28-31-16-14-21-35(44)26-31)41(49)46-43(47)52-29-39(48)45-40(32-17-10-8-11-18-32)33-19-12-9-13-20-33/h4-14,16-27,40H,1-2,15,28-29H2,3H3,(H,45,48)/b22-7-,36-6+,37-27+.
What are the key properties of N-benzhydryl-2-[(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide?
N-benzhydryl-2-[(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide has a molecular weight of 711.86 g/mol, XLogP of 8.53, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-[(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 126191929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).