4-[4-(6-methoxy-2-phenyl-1-benzothiophene-3-carbonyl)phenyl]-1-pyrrolidin-1-ylbutan-1-one

C30H29NO3S — CID 57255556

IUPAC4-[4-(6-methoxy-2-phenyl-1-benzothiophene-3-carbonyl)phenyl]-1-pyrrolidin-1-ylbutan-1-one
SMILESCOc1ccc2c(C(=O)c3ccc(CCCC(=O)N4CCCC4)cc3)c(-c3ccccc3)sc2c1
InChIInChI=1S/C30H29NO3S/c1-34-24-16-17-25-26(20-24)35-30(23-9-3-2-4-10-23)28(25)29(33)22-14-12-21(13-15-22)8-7-11-27(32)31-18-5-6-19-31/h2-4,9-10,12-17,20H,5-8,11,18-19H2,1H3
InChIKeyGODAJBDSVLKUQV-UHFFFAOYSA-N
MW483.63 g/mol
LogP6.75
Rot. Bonds8

About 4-[4-(6-methoxy-2-phenyl-1-benzothiophene-3-carbonyl)phenyl]-1-pyrrolidin-1-ylbutan-1-one

4-[4-(6-methoxy-2-phenyl-1-benzothiophene-3-carbonyl)phenyl]-1-pyrrolidin-1-ylbutan-1-one (PubChem CID 57255556) has the molecular formula C30H29NO3S and a molecular weight of 483.63 g/mol. Its IUPAC name is 4-[4-(6-methoxy-2-phenyl-1-benzothiophene-3-carbonyl)phenyl]-1-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name4-[4-(6-methoxy-2-phenyl-1-benzothiophene-3-carbonyl)phenyl]-1-pyrrolidin-1-ylbutan-1-one
PubChem CID57255556
Molecular FormulaC30H29NO3S
Molecular Weight483.63 g/mol
Exact Mass483.19
IUPAC Name4-[4-(6-methoxy-2-phenyl-1-benzothiophene-3-carbonyl)phenyl]-1-pyrrolidin-1-ylbutan-1-one
SMILESCOc1ccc2c(C(=O)c3ccc(CCCC(=O)N4CCCC4)cc3)c(-c3ccccc3)sc2c1
InChIInChI=1S/C30H29NO3S/c1-34-24-16-17-25-26(20-24)35-30(23-9-3-2-4-10-23)28(25)29(33)22-14-12-21(13-15-22)8-7-11-27(32)31-18-5-6-19-31/h2-4,9-10,12-17,20H,5-8,11,18-19H2,1H3
InChIKeyGODAJBDSVLKUQV-UHFFFAOYSA-N
XLogP6.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.63
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(2-cyclohepta-1,3,5-trien-1-yl-6-methoxy-1-benzothiophene-3-carbonyl)phenyl]-1-piperidin-1-ylpropan-1-one
CID 57134253
(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-(4-piperidin-1-ylbutyl)phenyl]methanone
CID 57261606
13-(4-methoxyphenyl)-1-pyrrolidin-1-yltridecan-1-one
CID 11793763
(2-phenyl-6-propoxy-1-benzothiophen-3-yl)-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 22753381
[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 100980643
[2-(4-aminophenyl)-6-methoxy-1-benzothiophen-3-yl]-[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 22462766
[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]-(4-piperazin-1-ylphenyl)methanone
CID 170315811
[4-(1-ethylpiperidin-4-yl)oxyphenyl]-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone
CID 15462162
5-(3-methoxyphenyl)-1-piperidin-1-ylpentan-1-one
CID 56974731
oxalic acid;[4-(piperidin-1-ylmethoxy)phenyl]-[2-[4-(2-pyrrolidin-1-ylethyl)phenyl]-1-benzothiophen-3-yl]methanone
CID 76900321
[2-(3-fluoro-4-methoxyphenyl)-6-methoxy-1-benzothiophen-3-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 19600514
2-[4-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]-N,N-dimethylacetamide
CID 15338685

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-methoxy-2-phenyl-1-benzothiophene-3-carbonyl)phenyl]-1-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of 4-[4-(6-methoxy-2-phenyl-1-benzothiophene-3-carbonyl)phenyl]-1-pyrrolidin-1-ylbutan-1-one (CID 57255556) is 4-[4-(6-methoxy-2-phenyl-1-benzothiophene-3-carbonyl)phenyl]-1-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for 4-[4-(6-methoxy-2-phenyl-1-benzothiophene-3-carbonyl)phenyl]-1-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for 4-[4-(6-methoxy-2-phenyl-1-benzothiophene-3-carbonyl)phenyl]-1-pyrrolidin-1-ylbutan-1-one is COc1ccc2c(C(=O)c3ccc(CCCC(=O)N4CCCC4)cc3)c(-c3ccccc3)sc2c1.
What is the InChIKey of 4-[4-(6-methoxy-2-phenyl-1-benzothiophene-3-carbonyl)phenyl]-1-pyrrolidin-1-ylbutan-1-one?
The InChIKey is GODAJBDSVLKUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO3S/c1-34-24-16-17-25-26(20-24)35-30(23-9-3-2-4-10-23)28(25)29(33)22-14-12-21(13-15-22)8-7-11-27(32)31-18-5-6-19-31/h2-4,9-10,12-17,20H,5-8,11,18-19H2,1H3.
What are the key properties of 4-[4-(6-methoxy-2-phenyl-1-benzothiophene-3-carbonyl)phenyl]-1-pyrrolidin-1-ylbutan-1-one?
4-[4-(6-methoxy-2-phenyl-1-benzothiophene-3-carbonyl)phenyl]-1-pyrrolidin-1-ylbutan-1-one has a molecular weight of 483.63 g/mol, XLogP of 6.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-methoxy-2-phenyl-1-benzothiophene-3-carbonyl)phenyl]-1-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 57255556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).