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

C21H22N2O2S — CID 4830269

IUPACN-[(4-methoxyphenyl)methyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2c(-n3cccc3)sc3c2CCCC3)cc1
InChIInChI=1S/C21H22N2O2S/c1-25-16-10-8-15(9-11-16)14-22-20(24)19-17-6-2-3-7-18(17)26-21(19)23-12-4-5-13-23/h4-5,8-13H,2-3,6-7,14H2,1H3,(H,22,24)
InChIKeyUPBPXYVYOBBNRU-UHFFFAOYSA-N
MW366.49 g/mol
LogP4.36
Rot. Bonds5

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

N-[(4-methoxyphenyl)methyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4830269) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID4830269
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2c(-n3cccc3)sc3c2CCCC3)cc1
InChIInChI=1S/C21H22N2O2S/c1-25-16-10-8-15(9-11-16)14-22-20(24)19-17-6-2-3-7-18(17)26-21(19)23-12-4-5-13-23/h4-5,8-13H,2-3,6-7,14H2,1H3,(H,22,24)
InChIKeyUPBPXYVYOBBNRU-UHFFFAOYSA-N
XLogP4.36
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4830269) is N-[(4-methoxyphenyl)methyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(CNC(=O)c2c(-n3cccc3)sc3c2CCCC3)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is UPBPXYVYOBBNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-25-16-10-8-15(9-11-16)14-22-20(24)19-17-6-2-3-7-18(17)26-21(19)23-12-4-5-13-23/h4-5,8-13H,2-3,6-7,14H2,1H3,(H,22,24).
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-[(4-methoxyphenyl)methyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 366.49 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 4830269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).