(2-cycloheptyl-6-methoxy-1-benzothiophen-3-yl)-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methanone

C30H37NO3S — CID 19424300

IUPAC(2-cycloheptyl-6-methoxy-1-benzothiophen-3-yl)-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methanone
SMILESCOc1ccc2c(C(=O)c3ccc(OCCCN4CCCC4)cc3)c(C3CCCCCC3)sc2c1
InChIInChI=1S/C30H37NO3S/c1-33-25-15-16-26-27(21-25)35-30(23-9-4-2-3-5-10-23)28(26)29(32)22-11-13-24(14-12-22)34-20-8-19-31-17-6-7-18-31/h11-16,21,23H,2-10,17-20H2,1H3
InChIKeyLOVVHXDZSQBWGG-UHFFFAOYSA-N
MW491.70 g/mol
LogP7.44
Rot. Bonds9

About (2-cycloheptyl-6-methoxy-1-benzothiophen-3-yl)-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methanone

(2-cycloheptyl-6-methoxy-1-benzothiophen-3-yl)-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methanone (PubChem CID 19424300) has the molecular formula C30H37NO3S and a molecular weight of 491.70 g/mol. Its IUPAC name is (2-cycloheptyl-6-methoxy-1-benzothiophen-3-yl)-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methanone.

Molecular Properties

Compound Name(2-cycloheptyl-6-methoxy-1-benzothiophen-3-yl)-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methanone
PubChem CID19424300
Molecular FormulaC30H37NO3S
Molecular Weight491.70 g/mol
Exact Mass491.25
IUPAC Name(2-cycloheptyl-6-methoxy-1-benzothiophen-3-yl)-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methanone
SMILESCOc1ccc2c(C(=O)c3ccc(OCCCN4CCCC4)cc3)c(C3CCCCCC3)sc2c1
InChIInChI=1S/C30H37NO3S/c1-33-25-15-16-26-27(21-25)35-30(23-9-4-2-3-5-10-23)28(26)29(32)22-11-13-24(14-12-22)34-20-8-19-31-17-6-7-18-31/h11-16,21,23H,2-10,17-20H2,1H3
InChIKeyLOVVHXDZSQBWGG-UHFFFAOYSA-N
XLogP7.44
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.70
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-cyclohexyl-6-methoxy-1-benzothiophen-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 19424273
(2-cyclooctyl-6-hydroxy-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 19424323
[6-methoxy-2-(2-methylcyclohexyl)-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 15287901
[2-cyclohexyl-3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] benzoate
CID 19424311
[2-(3-fluoro-4-methoxyphenyl)-6-methoxy-1-benzothiophen-3-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 19600514
(6-methoxy-2-phenyl-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10648095
(2-cycloheptyl-6-hydroxy-1-benzothiophen-3-yl)-[4-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 19424267
[2-(2-ethyl-4-methoxyphenyl)-6-methoxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 19600498
[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 100980643
[2-(dimethylamino)-6-methoxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;hydrochloride
CID 67810103
[4-[(1R,2R)-2-(dimethylamino)cyclohexyl]oxyphenyl]-[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone
CID 18397527
[4-[2-(diethylamino)ethoxy]phenyl]-[6-methoxy-2-(3-methylcyclohexyl)-1-benzothiophen-3-yl]methanone
CID 19002800

Frequently Asked Questions

What is the IUPAC name of (2-cycloheptyl-6-methoxy-1-benzothiophen-3-yl)-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methanone?
The IUPAC name of (2-cycloheptyl-6-methoxy-1-benzothiophen-3-yl)-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methanone (CID 19424300) is (2-cycloheptyl-6-methoxy-1-benzothiophen-3-yl)-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methanone.
What is the SMILES notation for (2-cycloheptyl-6-methoxy-1-benzothiophen-3-yl)-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methanone?
The canonical SMILES for (2-cycloheptyl-6-methoxy-1-benzothiophen-3-yl)-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methanone is COc1ccc2c(C(=O)c3ccc(OCCCN4CCCC4)cc3)c(C3CCCCCC3)sc2c1.
What is the InChIKey of (2-cycloheptyl-6-methoxy-1-benzothiophen-3-yl)-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methanone?
The InChIKey is LOVVHXDZSQBWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO3S/c1-33-25-15-16-26-27(21-25)35-30(23-9-4-2-3-5-10-23)28(26)29(32)22-11-13-24(14-12-22)34-20-8-19-31-17-6-7-18-31/h11-16,21,23H,2-10,17-20H2,1H3.
What are the key properties of (2-cycloheptyl-6-methoxy-1-benzothiophen-3-yl)-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methanone?
(2-cycloheptyl-6-methoxy-1-benzothiophen-3-yl)-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methanone has a molecular weight of 491.70 g/mol, XLogP of 7.44, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cycloheptyl-6-methoxy-1-benzothiophen-3-yl)-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methanone is sourced from PubChem (CID 19424300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).