N-(3-methoxyphenyl)-2,3,4,7-tetramethyl-1-benzothiophen-6-amine

C19H21NOS — CID 12986991

IUPACN-(3-methoxyphenyl)-2,3,4,7-tetramethyl-1-benzothiophen-6-amine
SMILESCOc1cccc(Nc2cc(C)c3c(C)c(C)sc3c2C)c1
InChIInChI=1S/C19H21NOS/c1-11-9-17(20-15-7-6-8-16(10-15)21-5)13(3)19-18(11)12(2)14(4)22-19/h6-10,20H,1-5H3
InChIKeyHVNDVVFAQMLHLL-UHFFFAOYSA-N
MW311.45 g/mol
LogP5.89
Rot. Bonds3

About N-(3-methoxyphenyl)-2,3,4,7-tetramethyl-1-benzothiophen-6-amine

N-(3-methoxyphenyl)-2,3,4,7-tetramethyl-1-benzothiophen-6-amine (PubChem CID 12986991) has the molecular formula C19H21NOS and a molecular weight of 311.45 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2,3,4,7-tetramethyl-1-benzothiophen-6-amine.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2,3,4,7-tetramethyl-1-benzothiophen-6-amine
PubChem CID12986991
Molecular FormulaC19H21NOS
Molecular Weight311.45 g/mol
Exact Mass311.13
IUPAC NameN-(3-methoxyphenyl)-2,3,4,7-tetramethyl-1-benzothiophen-6-amine
SMILESCOc1cccc(Nc2cc(C)c3c(C)c(C)sc3c2C)c1
InChIInChI=1S/C19H21NOS/c1-11-9-17(20-15-7-6-8-16(10-15)21-5)13(3)19-18(11)12(2)14(4)22-19/h6-10,20H,1-5H3
InChIKeyHVNDVVFAQMLHLL-UHFFFAOYSA-N
XLogP5.89
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.45
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-2,3,4,7-tetramethyl-1-benzothiophen-6-amine?
The IUPAC name of N-(3-methoxyphenyl)-2,3,4,7-tetramethyl-1-benzothiophen-6-amine (CID 12986991) is N-(3-methoxyphenyl)-2,3,4,7-tetramethyl-1-benzothiophen-6-amine.
What is the SMILES notation for N-(3-methoxyphenyl)-2,3,4,7-tetramethyl-1-benzothiophen-6-amine?
The canonical SMILES for N-(3-methoxyphenyl)-2,3,4,7-tetramethyl-1-benzothiophen-6-amine is COc1cccc(Nc2cc(C)c3c(C)c(C)sc3c2C)c1.
What is the InChIKey of N-(3-methoxyphenyl)-2,3,4,7-tetramethyl-1-benzothiophen-6-amine?
The InChIKey is HVNDVVFAQMLHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NOS/c1-11-9-17(20-15-7-6-8-16(10-15)21-5)13(3)19-18(11)12(2)14(4)22-19/h6-10,20H,1-5H3.
What are the key properties of N-(3-methoxyphenyl)-2,3,4,7-tetramethyl-1-benzothiophen-6-amine?
N-(3-methoxyphenyl)-2,3,4,7-tetramethyl-1-benzothiophen-6-amine has a molecular weight of 311.45 g/mol, XLogP of 5.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2,3,4,7-tetramethyl-1-benzothiophen-6-amine is sourced from PubChem (CID 12986991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).