N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(3-methoxyphenyl)thieno[3,2-c]pyridin-4-amine

C25H22N2O3S — CID 66671441

IUPACN-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(3-methoxyphenyl)thieno[3,2-c]pyridin-4-amine
SMILESCOc1cccc(-c2csc3ccnc(NC(C4=CC=CCC4)C4=COC=CO4)c23)c1
InChIInChI=1S/C25H22N2O3S/c1-28-19-9-5-8-18(14-19)20-16-31-22-10-11-26-25(23(20)22)27-24(17-6-3-2-4-7-17)21-15-29-12-13-30-21/h2-3,5-6,8-16,24H,4,7H2,1H3,(H,26,27)
InChIKeyIGAQVJYWMWNMJB-UHFFFAOYSA-N
MW430.53 g/mol
LogP6.39
Rot. Bonds6

About N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(3-methoxyphenyl)thieno[3,2-c]pyridin-4-amine

N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(3-methoxyphenyl)thieno[3,2-c]pyridin-4-amine (PubChem CID 66671441) has the molecular formula C25H22N2O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(3-methoxyphenyl)thieno[3,2-c]pyridin-4-amine.

Molecular Properties

Compound NameN-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(3-methoxyphenyl)thieno[3,2-c]pyridin-4-amine
PubChem CID66671441
Molecular FormulaC25H22N2O3S
Molecular Weight430.53 g/mol
Exact Mass430.14
IUPAC NameN-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(3-methoxyphenyl)thieno[3,2-c]pyridin-4-amine
SMILESCOc1cccc(-c2csc3ccnc(NC(C4=CC=CCC4)C4=COC=CO4)c23)c1
InChIInChI=1S/C25H22N2O3S/c1-28-19-9-5-8-18(14-19)20-16-31-22-10-11-26-25(23(20)22)27-24(17-6-3-2-4-7-17)21-15-29-12-13-30-21/h2-3,5-6,8-16,24H,4,7H2,1H3,(H,26,27)
InChIKeyIGAQVJYWMWNMJB-UHFFFAOYSA-N
XLogP6.39
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(3-methoxyphenyl)thieno[3,2-c]pyridin-4-amine?
The IUPAC name of N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(3-methoxyphenyl)thieno[3,2-c]pyridin-4-amine (CID 66671441) is N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(3-methoxyphenyl)thieno[3,2-c]pyridin-4-amine.
What is the SMILES notation for N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(3-methoxyphenyl)thieno[3,2-c]pyridin-4-amine?
The canonical SMILES for N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(3-methoxyphenyl)thieno[3,2-c]pyridin-4-amine is COc1cccc(-c2csc3ccnc(NC(C4=CC=CCC4)C4=COC=CO4)c23)c1.
What is the InChIKey of N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(3-methoxyphenyl)thieno[3,2-c]pyridin-4-amine?
The InChIKey is IGAQVJYWMWNMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3S/c1-28-19-9-5-8-18(14-19)20-16-31-22-10-11-26-25(23(20)22)27-24(17-6-3-2-4-7-17)21-15-29-12-13-30-21/h2-3,5-6,8-16,24H,4,7H2,1H3,(H,26,27).
What are the key properties of N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(3-methoxyphenyl)thieno[3,2-c]pyridin-4-amine?
N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(3-methoxyphenyl)thieno[3,2-c]pyridin-4-amine has a molecular weight of 430.53 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(3-methoxyphenyl)thieno[3,2-c]pyridin-4-amine is sourced from PubChem (CID 66671441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).