N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-1-benzothiophene-2-carboxamide

C17H18N2O2S — CID 100690329

IUPACN-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-1-benzothiophene-2-carboxamide
SMILESCn1cccc1[C@@H](O)CCNC(=O)c1cc2ccccc2s1
InChIInChI=1S/C17H18N2O2S/c1-19-10-4-6-13(19)14(20)8-9-18-17(21)16-11-12-5-2-3-7-15(12)22-16/h2-7,10-11,14,20H,8-9H2,1H3,(H,18,21)/t14-/m0/s1
InChIKeyPFOJUDSMUUKSCR-AWEZNQCLSA-N
MW314.41 g/mol
LogP3.09
Rot. Bonds5

About N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-1-benzothiophene-2-carboxamide

N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-1-benzothiophene-2-carboxamide (PubChem CID 100690329) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-1-benzothiophene-2-carboxamide
PubChem CID100690329
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC NameN-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-1-benzothiophene-2-carboxamide
SMILESCn1cccc1[C@@H](O)CCNC(=O)c1cc2ccccc2s1
InChIInChI=1S/C17H18N2O2S/c1-19-10-4-6-13(19)14(20)8-9-18-17(21)16-11-12-5-2-3-7-15(12)22-16/h2-7,10-11,14,20H,8-9H2,1H3,(H,18,21)/t14-/m0/s1
InChIKeyPFOJUDSMUUKSCR-AWEZNQCLSA-N
XLogP3.09
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-1-benzothiophene-2-carboxamide (CID 100690329) is N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-1-benzothiophene-2-carboxamide is Cn1cccc1[C@@H](O)CCNC(=O)c1cc2ccccc2s1.
What is the InChIKey of N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-1-benzothiophene-2-carboxamide?
The InChIKey is PFOJUDSMUUKSCR-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-19-10-4-6-13(19)14(20)8-9-18-17(21)16-11-12-5-2-3-7-15(12)22-16/h2-7,10-11,14,20H,8-9H2,1H3,(H,18,21)/t14-/m0/s1.
What are the key properties of N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-1-benzothiophene-2-carboxamide?
N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-1-benzothiophene-2-carboxamide has a molecular weight of 314.41 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 100690329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).