[2-(4-aminophenyl)-6-methoxy-1-benzothiophen-3-yl]-[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methanone

C28H28N2O2S — CID 22462766

IUPAC[2-(4-aminophenyl)-6-methoxy-1-benzothiophen-3-yl]-[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methanone
SMILESCOc1ccc2c(C(=O)c3ccc(CN4CCCC4)c(C)c3)c(-c3ccc(N)cc3)sc2c1
InChIInChI=1S/C28H28N2O2S/c1-18-15-20(5-6-21(18)17-30-13-3-4-14-30)27(31)26-24-12-11-23(32-2)16-25(24)33-28(26)19-7-9-22(29)10-8-19/h5-12,15-16H,3-4,13-14,17,29H2,1-2H3
InChIKeyMPPLBLDPXXCCLJ-UHFFFAOYSA-N
MW456.61 g/mol
LogP6.29
Rot. Bonds6

About [2-(4-aminophenyl)-6-methoxy-1-benzothiophen-3-yl]-[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methanone

[2-(4-aminophenyl)-6-methoxy-1-benzothiophen-3-yl]-[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methanone (PubChem CID 22462766) has the molecular formula C28H28N2O2S and a molecular weight of 456.61 g/mol. Its IUPAC name is [2-(4-aminophenyl)-6-methoxy-1-benzothiophen-3-yl]-[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[2-(4-aminophenyl)-6-methoxy-1-benzothiophen-3-yl]-[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methanone
PubChem CID22462766
Molecular FormulaC28H28N2O2S
Molecular Weight456.61 g/mol
Exact Mass456.19
IUPAC Name[2-(4-aminophenyl)-6-methoxy-1-benzothiophen-3-yl]-[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methanone
SMILESCOc1ccc2c(C(=O)c3ccc(CN4CCCC4)c(C)c3)c(-c3ccc(N)cc3)sc2c1
InChIInChI=1S/C28H28N2O2S/c1-18-15-20(5-6-21(18)17-30-13-3-4-14-30)27(31)26-24-12-11-23(32-2)16-25(24)33-28(26)19-7-9-22(29)10-8-19/h5-12,15-16H,3-4,13-14,17,29H2,1-2H3
InChIKeyMPPLBLDPXXCCLJ-UHFFFAOYSA-N
XLogP6.29
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.61
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[6-hydroxy-2-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 21182886
[6-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone;oxalic acid
CID 161454411
[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 100980643
(6-methoxy-2-phenyl-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10648095
[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]-[6-methyl-2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]methanone
CID 20666855
[4-(1-ethylpiperidin-4-yl)oxyphenyl]-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone
CID 15462162
[6-hydroxy-2-[4-(2-pyrrolidin-1-ylethyl)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone;oxalic acid
CID 160791616
[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-[6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone
CID 21182670
[2-(4-aminophenyl)-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 22462724
[2-[4-[2-(2,3-dihydro-1H-1,2,4-triazol-3-yl)ethoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 20666807
[4-(diethylaminomethyl)-3-methoxyphenyl]-[6-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone
CID 20666870
(2E,4E)-1-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-2-methyl-5-(2-piperidin-1-ylethoxy)hexa-2,4-dien-1-one
CID 163670557

Frequently Asked Questions

What is the IUPAC name of [2-(4-aminophenyl)-6-methoxy-1-benzothiophen-3-yl]-[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methanone?
The IUPAC name of [2-(4-aminophenyl)-6-methoxy-1-benzothiophen-3-yl]-[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methanone (CID 22462766) is [2-(4-aminophenyl)-6-methoxy-1-benzothiophen-3-yl]-[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methanone.
What is the SMILES notation for [2-(4-aminophenyl)-6-methoxy-1-benzothiophen-3-yl]-[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methanone?
The canonical SMILES for [2-(4-aminophenyl)-6-methoxy-1-benzothiophen-3-yl]-[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methanone is COc1ccc2c(C(=O)c3ccc(CN4CCCC4)c(C)c3)c(-c3ccc(N)cc3)sc2c1.
What is the InChIKey of [2-(4-aminophenyl)-6-methoxy-1-benzothiophen-3-yl]-[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methanone?
The InChIKey is MPPLBLDPXXCCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O2S/c1-18-15-20(5-6-21(18)17-30-13-3-4-14-30)27(31)26-24-12-11-23(32-2)16-25(24)33-28(26)19-7-9-22(29)10-8-19/h5-12,15-16H,3-4,13-14,17,29H2,1-2H3.
What are the key properties of [2-(4-aminophenyl)-6-methoxy-1-benzothiophen-3-yl]-[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methanone?
[2-(4-aminophenyl)-6-methoxy-1-benzothiophen-3-yl]-[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methanone has a molecular weight of 456.61 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-aminophenyl)-6-methoxy-1-benzothiophen-3-yl]-[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 22462766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).