3-methyl-6-propan-2-yloxy-N,2-bis[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-4-amine

C36H45N3O3S — CID 23287767

IUPAC3-methyl-6-propan-2-yloxy-N,2-bis[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-4-amine
SMILESCc1c(-c2ccc(OCCN3CCCC3)cc2)sc2cc(OC(C)C)cc(Nc3ccc(OCCN4CCCC4)cc3)c12
InChIInChI=1S/C36H45N3O3S/c1-26(2)42-32-24-33(37-29-10-14-31(15-11-29)41-23-21-39-18-6-7-19-39)35-27(3)36(43-34(35)25-32)28-8-12-30(13-9-28)40-22-20-38-16-4-5-17-38/h8-15,24-26,37H,4-7,16-23H2,1-3H3
InChIKeyHWSCAOIAQVMINF-UHFFFAOYSA-N
MW599.84 g/mol
LogP8.36
Rot. Bonds13

About 3-methyl-6-propan-2-yloxy-N,2-bis[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-4-amine

3-methyl-6-propan-2-yloxy-N,2-bis[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-4-amine (PubChem CID 23287767) has the molecular formula C36H45N3O3S and a molecular weight of 599.84 g/mol. Its IUPAC name is 3-methyl-6-propan-2-yloxy-N,2-bis[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-4-amine.

Molecular Properties

Compound Name3-methyl-6-propan-2-yloxy-N,2-bis[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-4-amine
PubChem CID23287767
Molecular FormulaC36H45N3O3S
Molecular Weight599.84 g/mol
Exact Mass599.32
IUPAC Name3-methyl-6-propan-2-yloxy-N,2-bis[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-4-amine
SMILESCc1c(-c2ccc(OCCN3CCCC3)cc2)sc2cc(OC(C)C)cc(Nc3ccc(OCCN4CCCC4)cc3)c12
InChIInChI=1S/C36H45N3O3S/c1-26(2)42-32-24-33(37-29-10-14-31(15-11-29)41-23-21-39-18-6-7-19-39)35-27(3)36(43-34(35)25-32)28-8-12-30(13-9-28)40-22-20-38-16-4-5-17-38/h8-15,24-26,37H,4-7,16-23H2,1-3H3
InChIKeyHWSCAOIAQVMINF-UHFFFAOYSA-N
XLogP8.36
TPSA46.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.84
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-methyl-6-propan-2-yloxy-N,2-bis[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-phenyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazol-2-amine
CID 11772958
tri(propan-2-yl)-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-yl]oxy]silane
CID 57258756
1-[2-[4-[2-(4-methoxyphenyl)-4-propan-2-yloxyphenoxy]phenoxy]ethyl]piperidine
CID 70102098
[4-[6-(4-methylbenzoyl)oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 4-methylbenzoate;hydrochloride
CID 22222802
4-[6-methoxy-3-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride
CID 21253271
5-methyl-4-N-(4-methylphenyl)-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
CID 66638072
4-[6-methoxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride
CID 21253223
1-[2-[4-[(6-methoxy-2-phenyl-1-benzothiophen-3-yl)oxy]phenoxy]ethyl]piperidine
CID 15429025
[4-[4,6-dibenzoyloxy-3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] benzoate
CID 70184950
methyl 5-[3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-propan-2-yloxy-1-benzothiophen-2-yl]-2-(2-pyrrolidin-1-ylethoxy)benzoate;dihydrochloride
CID 22994349
3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(4-propan-2-yloxyphenyl)indole
CID 91000508
1-[2-(3,4-dimethylphenoxy)ethyl]azepane
CID 82086608

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-propan-2-yloxy-N,2-bis[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-4-amine?
The IUPAC name of 3-methyl-6-propan-2-yloxy-N,2-bis[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-4-amine (CID 23287767) is 3-methyl-6-propan-2-yloxy-N,2-bis[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-4-amine.
What is the SMILES notation for 3-methyl-6-propan-2-yloxy-N,2-bis[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-4-amine?
The canonical SMILES for 3-methyl-6-propan-2-yloxy-N,2-bis[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-4-amine is Cc1c(-c2ccc(OCCN3CCCC3)cc2)sc2cc(OC(C)C)cc(Nc3ccc(OCCN4CCCC4)cc3)c12.
What is the InChIKey of 3-methyl-6-propan-2-yloxy-N,2-bis[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-4-amine?
The InChIKey is HWSCAOIAQVMINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N3O3S/c1-26(2)42-32-24-33(37-29-10-14-31(15-11-29)41-23-21-39-18-6-7-19-39)35-27(3)36(43-34(35)25-32)28-8-12-30(13-9-28)40-22-20-38-16-4-5-17-38/h8-15,24-26,37H,4-7,16-23H2,1-3H3.
What are the key properties of 3-methyl-6-propan-2-yloxy-N,2-bis[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-4-amine?
3-methyl-6-propan-2-yloxy-N,2-bis[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-4-amine has a molecular weight of 599.84 g/mol, XLogP of 8.36, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-propan-2-yloxy-N,2-bis[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-4-amine is sourced from PubChem (CID 23287767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).