N-benzhydryl-2-[(5E)-5-[[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide

C42H37BrIN3O5S — CID 126188468

IUPACN-benzhydryl-2-[(5E)-5-[[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]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/c2cc(Br)c(OCc3ccc(I)cc3)c(OCC)c2)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H37BrIN3O5S/c1-4-7-18-33(5-2)47-41(50)34(23-29-24-35(43)39(36(25-29)51-6-3)52-26-28-19-21-32(44)22-20-28)40(49)46-42(47)53-27-37(48)45-38(30-14-10-8-11-15-30)31-16-12-9-13-17-31/h4-5,7-25,38H,1,6,26-27H2,2-3H3,(H,45,48)/b18-7-,33-5+,34-23+
InChIKeyJFXDEXIZUCSOIE-DGWBYFALSA-N
MW902.65 g/mol
LogP9.42
Rot. Bonds14

About N-benzhydryl-2-[(5E)-5-[[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide

N-benzhydryl-2-[(5E)-5-[[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide (PubChem CID 126188468) has the molecular formula C42H37BrIN3O5S and a molecular weight of 902.65 g/mol. Its IUPAC name is N-benzhydryl-2-[(5E)-5-[[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]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-[[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
PubChem CID126188468
Molecular FormulaC42H37BrIN3O5S
Molecular Weight902.65 g/mol
Exact Mass901.07
IUPAC NameN-benzhydryl-2-[(5E)-5-[[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]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/c2cc(Br)c(OCc3ccc(I)cc3)c(OCC)c2)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H37BrIN3O5S/c1-4-7-18-33(5-2)47-41(50)34(23-29-24-35(43)39(36(25-29)51-6-3)52-26-28-19-21-32(44)22-20-28)40(49)46-42(47)53-27-37(48)45-38(30-14-10-8-11-15-30)31-16-12-9-13-17-31/h4-5,7-25,38H,1,6,26-27H2,2-3H3,(H,45,48)/b18-7-,33-5+,34-23+
InChIKeyJFXDEXIZUCSOIE-DGWBYFALSA-N
XLogP9.42
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.65
LogP ≤ 59.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide with MolForge

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Related Compounds

N-benzhydryl-2-[(5E)-5-[[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
CID 126188041
N-benzhydryl-2-[(5E)-5-[[3-chloro-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
CID 126191195
N-benzhydryl-2-[(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
CID 126191415
N-benzhydryl-2-[(5E)-5-[(3-bromo-5-chloro-4-ethoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
CID 126191680
N-benzhydryl-2-[(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
CID 126192031
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-[(5Z)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
CID 126191733
2-[4-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]-2-bromo-6-chlorophenoxy]acetic acid
CID 126189613
N-benzhydryl-2-[(5E)-5-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
CID 126189106
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)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[[3-iodo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
CID 126191229

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-[(5E)-5-[[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]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-[[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide (CID 126188468) is N-benzhydryl-2-[(5E)-5-[[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]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-[[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]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-[[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]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/c2cc(Br)c(OCc3ccc(I)cc3)c(OCC)c2)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of N-benzhydryl-2-[(5E)-5-[[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide?
The InChIKey is JFXDEXIZUCSOIE-DGWBYFALSA-N. The full InChI is InChI=1S/C42H37BrIN3O5S/c1-4-7-18-33(5-2)47-41(50)34(23-29-24-35(43)39(36(25-29)51-6-3)52-26-28-19-21-32(44)22-20-28)40(49)46-42(47)53-27-37(48)45-38(30-14-10-8-11-15-30)31-16-12-9-13-17-31/h4-5,7-25,38H,1,6,26-27H2,2-3H3,(H,45,48)/b18-7-,33-5+,34-23+.
What are the key properties of N-benzhydryl-2-[(5E)-5-[[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide?
N-benzhydryl-2-[(5E)-5-[[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide has a molecular weight of 902.65 g/mol, XLogP of 9.42, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-[(5E)-5-[[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 126188468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).