N-[4-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C20H21N5O2S — CID 31919619

IUPACN-[4-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC[C@@H](C(=O)Nc1ccc(NC(=O)c2csc3c2CCCC3)cc1)n1cncn1
InChIInChI=1S/C20H21N5O2S/c1-13(25-12-21-11-22-25)19(26)23-14-6-8-15(9-7-14)24-20(27)17-10-28-18-5-3-2-4-16(17)18/h6-13H,2-5H2,1H3,(H,23,26)(H,24,27)/t13-/m0/s1
InChIKeyMNJOUNCTGAGBGV-ZDUSSCGKSA-N
MW395.49 g/mol
LogP3.67
Rot. Bonds5

About N-[4-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-[4-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 31919619) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is N-[4-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID31919619
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC NameN-[4-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC[C@@H](C(=O)Nc1ccc(NC(=O)c2csc3c2CCCC3)cc1)n1cncn1
InChIInChI=1S/C20H21N5O2S/c1-13(25-12-21-11-22-25)19(26)23-14-6-8-15(9-7-14)24-20(27)17-10-28-18-5-3-2-4-16(17)18/h6-13H,2-5H2,1H3,(H,23,26)(H,24,27)/t13-/m0/s1
InChIKeyMNJOUNCTGAGBGV-ZDUSSCGKSA-N
XLogP3.67
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[4-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 31919619) is N-[4-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[4-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[4-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is C[C@@H](C(=O)Nc1ccc(NC(=O)c2csc3c2CCCC3)cc1)n1cncn1.
What is the InChIKey of N-[4-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is MNJOUNCTGAGBGV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-13(25-12-21-11-22-25)19(26)23-14-6-8-15(9-7-14)24-20(27)17-10-28-18-5-3-2-4-16(17)18/h6-13H,2-5H2,1H3,(H,23,26)(H,24,27)/t13-/m0/s1.
What are the key properties of N-[4-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-[4-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 395.49 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 31919619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).