[6-hydroxy-2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone

C32H35N3O4S — CID 10674357

IUPAC[6-hydroxy-2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone
SMILESCOc1cc(C(=O)c2c(-c3ccc(OCCN4CCCC4)nc3)sc3cc(O)ccc23)ccc1CN1CCCC1
InChIInChI=1S/C32H35N3O4S/c1-38-27-18-22(6-7-24(27)21-35-14-4-5-15-35)31(37)30-26-10-9-25(36)19-28(26)40-32(30)23-8-11-29(33-20-23)39-17-16-34-12-2-3-13-34/h6-11,18-20,36H,2-5,12-17,21H2,1H3
InChIKeyRGRBBWZCCNCBPU-UHFFFAOYSA-N
MW557.72 g/mol
LogP5.98
Rot. Bonds10

About [6-hydroxy-2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone

[6-hydroxy-2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone (PubChem CID 10674357) has the molecular formula C32H35N3O4S and a molecular weight of 557.72 g/mol. Its IUPAC name is [6-hydroxy-2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[6-hydroxy-2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone
PubChem CID10674357
Molecular FormulaC32H35N3O4S
Molecular Weight557.72 g/mol
Exact Mass557.23
IUPAC Name[6-hydroxy-2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone
SMILESCOc1cc(C(=O)c2c(-c3ccc(OCCN4CCCC4)nc3)sc3cc(O)ccc23)ccc1CN1CCCC1
InChIInChI=1S/C32H35N3O4S/c1-38-27-18-22(6-7-24(27)21-35-14-4-5-15-35)31(37)30-26-10-9-25(36)19-28(26)40-32(30)23-8-11-29(33-20-23)39-17-16-34-12-2-3-13-34/h6-11,18-20,36H,2-5,12-17,21H2,1H3
InChIKeyRGRBBWZCCNCBPU-UHFFFAOYSA-N
XLogP5.98
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.72
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone?
The IUPAC name of [6-hydroxy-2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone (CID 10674357) is [6-hydroxy-2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone.
What is the SMILES notation for [6-hydroxy-2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone?
The canonical SMILES for [6-hydroxy-2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone is COc1cc(C(=O)c2c(-c3ccc(OCCN4CCCC4)nc3)sc3cc(O)ccc23)ccc1CN1CCCC1.
What is the InChIKey of [6-hydroxy-2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone?
The InChIKey is RGRBBWZCCNCBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O4S/c1-38-27-18-22(6-7-24(27)21-35-14-4-5-15-35)31(37)30-26-10-9-25(36)19-28(26)40-32(30)23-8-11-29(33-20-23)39-17-16-34-12-2-3-13-34/h6-11,18-20,36H,2-5,12-17,21H2,1H3.
What are the key properties of [6-hydroxy-2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone?
[6-hydroxy-2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone has a molecular weight of 557.72 g/mol, XLogP of 5.98, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-hydroxy-2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 10674357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).