N-[3-[(4-methoxyphenyl)methoxy]phenyl]-2-[4-(pyrrolidin-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-amine

C32H31N3O2S — CID 89438708

IUPACN-[3-[(4-methoxyphenyl)methoxy]phenyl]-2-[4-(pyrrolidin-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-amine
SMILESCOc1ccc(COc2cccc(Nc3ccnc4cc(-c5ccc(CN6CCCC6)cc5)sc34)c2)cc1
InChIInChI=1S/C32H31N3O2S/c1-36-27-13-9-24(10-14-27)22-37-28-6-4-5-26(19-28)34-29-15-16-33-30-20-31(38-32(29)30)25-11-7-23(8-12-25)21-35-17-2-3-18-35/h4-16,19-20H,2-3,17-18,21-22H2,1H3,(H,33,34)
InChIKeySZWHTQZPAOWPDV-UHFFFAOYSA-N
MW521.69 g/mol
LogP7.89
Rot. Bonds9

About N-[3-[(4-methoxyphenyl)methoxy]phenyl]-2-[4-(pyrrolidin-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-amine

N-[3-[(4-methoxyphenyl)methoxy]phenyl]-2-[4-(pyrrolidin-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-amine (PubChem CID 89438708) has the molecular formula C32H31N3O2S and a molecular weight of 521.69 g/mol. Its IUPAC name is N-[3-[(4-methoxyphenyl)methoxy]phenyl]-2-[4-(pyrrolidin-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-amine.

Molecular Properties

Compound NameN-[3-[(4-methoxyphenyl)methoxy]phenyl]-2-[4-(pyrrolidin-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-amine
PubChem CID89438708
Molecular FormulaC32H31N3O2S
Molecular Weight521.69 g/mol
Exact Mass521.21
IUPAC NameN-[3-[(4-methoxyphenyl)methoxy]phenyl]-2-[4-(pyrrolidin-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-amine
SMILESCOc1ccc(COc2cccc(Nc3ccnc4cc(-c5ccc(CN6CCCC6)cc5)sc34)c2)cc1
InChIInChI=1S/C32H31N3O2S/c1-36-27-13-9-24(10-14-27)22-37-28-6-4-5-26(19-28)34-29-15-16-33-30-20-31(38-32(29)30)25-11-7-23(8-12-25)21-35-17-2-3-18-35/h4-16,19-20H,2-3,17-18,21-22H2,1H3,(H,33,34)
InChIKeySZWHTQZPAOWPDV-UHFFFAOYSA-N
XLogP7.89
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.69
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-methoxyphenyl)methoxy]phenyl]-2-[4-(pyrrolidin-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-amine?
The IUPAC name of N-[3-[(4-methoxyphenyl)methoxy]phenyl]-2-[4-(pyrrolidin-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-amine (CID 89438708) is N-[3-[(4-methoxyphenyl)methoxy]phenyl]-2-[4-(pyrrolidin-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-amine.
What is the SMILES notation for N-[3-[(4-methoxyphenyl)methoxy]phenyl]-2-[4-(pyrrolidin-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-amine?
The canonical SMILES for N-[3-[(4-methoxyphenyl)methoxy]phenyl]-2-[4-(pyrrolidin-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-amine is COc1ccc(COc2cccc(Nc3ccnc4cc(-c5ccc(CN6CCCC6)cc5)sc34)c2)cc1.
What is the InChIKey of N-[3-[(4-methoxyphenyl)methoxy]phenyl]-2-[4-(pyrrolidin-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-amine?
The InChIKey is SZWHTQZPAOWPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O2S/c1-36-27-13-9-24(10-14-27)22-37-28-6-4-5-26(19-28)34-29-15-16-33-30-20-31(38-32(29)30)25-11-7-23(8-12-25)21-35-17-2-3-18-35/h4-16,19-20H,2-3,17-18,21-22H2,1H3,(H,33,34).
What are the key properties of N-[3-[(4-methoxyphenyl)methoxy]phenyl]-2-[4-(pyrrolidin-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-amine?
N-[3-[(4-methoxyphenyl)methoxy]phenyl]-2-[4-(pyrrolidin-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-amine has a molecular weight of 521.69 g/mol, XLogP of 7.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-methoxyphenyl)methoxy]phenyl]-2-[4-(pyrrolidin-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-amine is sourced from PubChem (CID 89438708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).