N-[(3-methoxyphenyl)methyl]-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide

C22H26N2O3S — CID 53187907

IUPACN-[(3-methoxyphenyl)methyl]-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
SMILESCOc1cccc(CNC(=O)C2CCc3sc(C(=O)N4CCCC4)cc3C2)c1
InChIInChI=1S/C22H26N2O3S/c1-27-18-6-4-5-15(11-18)14-23-21(25)16-7-8-19-17(12-16)13-20(28-19)22(26)24-9-2-3-10-24/h4-6,11,13,16H,2-3,7-10,12,14H2,1H3,(H,23,25)
InChIKeyKXDTUOZWJGVLHN-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.41
Rot. Bonds5

About N-[(3-methoxyphenyl)methyl]-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide

N-[(3-methoxyphenyl)methyl]-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide (PubChem CID 53187907) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
PubChem CID53187907
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC NameN-[(3-methoxyphenyl)methyl]-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
SMILESCOc1cccc(CNC(=O)C2CCc3sc(C(=O)N4CCCC4)cc3C2)c1
InChIInChI=1S/C22H26N2O3S/c1-27-18-6-4-5-15(11-18)14-23-21(25)16-7-8-19-17(12-16)13-20(28-19)22(26)24-9-2-3-10-24/h4-6,11,13,16H,2-3,7-10,12,14H2,1H3,(H,23,25)
InChIKeyKXDTUOZWJGVLHN-UHFFFAOYSA-N
XLogP3.41
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide (CID 53187907) is N-[(3-methoxyphenyl)methyl]-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide is COc1cccc(CNC(=O)C2CCc3sc(C(=O)N4CCCC4)cc3C2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
The InChIKey is KXDTUOZWJGVLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-27-18-6-4-5-15(11-18)14-23-21(25)16-7-8-19-17(12-16)13-20(28-19)22(26)24-9-2-3-10-24/h4-6,11,13,16H,2-3,7-10,12,14H2,1H3,(H,23,25).
What are the key properties of N-[(3-methoxyphenyl)methyl]-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
N-[(3-methoxyphenyl)methyl]-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide has a molecular weight of 398.53 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide is sourced from PubChem (CID 53187907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).