(2-phenyl-6-propoxy-1-benzothiophen-3-yl)-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone

C30H31NO3S — CID 22753381

IUPAC(2-phenyl-6-propoxy-1-benzothiophen-3-yl)-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
SMILESCCCOc1ccc2c(C(=O)c3ccc(OCCN4CCCC4)cc3)c(-c3ccccc3)sc2c1
InChIInChI=1S/C30H31NO3S/c1-2-19-33-25-14-15-26-27(21-25)35-30(23-8-4-3-5-9-23)28(26)29(32)22-10-12-24(13-11-22)34-20-18-31-16-6-7-17-31/h3-5,8-15,21H,2,6-7,16-20H2,1H3
InChIKeyFLXYJHHVBSMCDH-UHFFFAOYSA-N
MW485.65 g/mol
LogP7.06
Rot. Bonds10

About (2-phenyl-6-propoxy-1-benzothiophen-3-yl)-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone

(2-phenyl-6-propoxy-1-benzothiophen-3-yl)-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone (PubChem CID 22753381) has the molecular formula C30H31NO3S and a molecular weight of 485.65 g/mol. Its IUPAC name is (2-phenyl-6-propoxy-1-benzothiophen-3-yl)-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone.

Molecular Properties

Compound Name(2-phenyl-6-propoxy-1-benzothiophen-3-yl)-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
PubChem CID22753381
Molecular FormulaC30H31NO3S
Molecular Weight485.65 g/mol
Exact Mass485.20
IUPAC Name(2-phenyl-6-propoxy-1-benzothiophen-3-yl)-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
SMILESCCCOc1ccc2c(C(=O)c3ccc(OCCN4CCCC4)cc3)c(-c3ccccc3)sc2c1
InChIInChI=1S/C30H31NO3S/c1-2-19-33-25-14-15-26-27(21-25)35-30(23-8-4-3-5-9-23)28(26)29(32)22-10-12-24(13-11-22)34-20-18-31-16-6-7-17-31/h3-5,8-15,21H,2,6-7,16-20H2,1H3
InChIKeyFLXYJHHVBSMCDH-UHFFFAOYSA-N
XLogP7.06
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.65
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6-methoxy-2-phenyl-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10648095
[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-benzothiophen-3-yl]methanone
CID 21183030
[6-chloro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 10745716
ethane;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;propane
CID 142962762
[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 100980643
N-phenyl-2-[4-(phenylcarbamoyl)phenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophene-6-carboxamide
CID 22001246
1-[4-[3-[4-[2-(azepan-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl]pentan-1-one
CID 22001251
(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 18410284
[2-(4-aminophenyl)-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 22462724
bis([6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone);dihydrochloride
CID 173469458
[2-(4-ethylphenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10791082
[4-[3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] pentanoate
CID 22753348

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-6-propoxy-1-benzothiophen-3-yl)-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone?
The IUPAC name of (2-phenyl-6-propoxy-1-benzothiophen-3-yl)-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone (CID 22753381) is (2-phenyl-6-propoxy-1-benzothiophen-3-yl)-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone.
What is the SMILES notation for (2-phenyl-6-propoxy-1-benzothiophen-3-yl)-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone?
The canonical SMILES for (2-phenyl-6-propoxy-1-benzothiophen-3-yl)-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone is CCCOc1ccc2c(C(=O)c3ccc(OCCN4CCCC4)cc3)c(-c3ccccc3)sc2c1.
What is the InChIKey of (2-phenyl-6-propoxy-1-benzothiophen-3-yl)-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone?
The InChIKey is FLXYJHHVBSMCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO3S/c1-2-19-33-25-14-15-26-27(21-25)35-30(23-8-4-3-5-9-23)28(26)29(32)22-10-12-24(13-11-22)34-20-18-31-16-6-7-17-31/h3-5,8-15,21H,2,6-7,16-20H2,1H3.
What are the key properties of (2-phenyl-6-propoxy-1-benzothiophen-3-yl)-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone?
(2-phenyl-6-propoxy-1-benzothiophen-3-yl)-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone has a molecular weight of 485.65 g/mol, XLogP of 7.06, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-6-propoxy-1-benzothiophen-3-yl)-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone is sourced from PubChem (CID 22753381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).