N-[(2R,4S,6S)-2-(3-methyl-1-benzothiophen-2-yl)-6-propan-2-yloxan-4-yl]acetamide

C19H25NO2S — CID 133131997

IUPACN-[(2R,4S,6S)-2-(3-methyl-1-benzothiophen-2-yl)-6-propan-2-yloxan-4-yl]acetamide
SMILESCC(=O)N[C@H]1C[C@@H](C(C)C)O[C@@H](c2sc3ccccc3c2C)C1
InChIInChI=1S/C19H25NO2S/c1-11(2)16-9-14(20-13(4)21)10-17(22-16)19-12(3)15-7-5-6-8-18(15)23-19/h5-8,11,14,16-17H,9-10H2,1-4H3,(H,20,21)/t14-,16-,17+/m0/s1
InChIKeySKJJCPMMGHHANO-BHYGNILZSA-N
MW331.48 g/mol
LogP4.59
Rot. Bonds3

About N-[(2R,4S,6S)-2-(3-methyl-1-benzothiophen-2-yl)-6-propan-2-yloxan-4-yl]acetamide

N-[(2R,4S,6S)-2-(3-methyl-1-benzothiophen-2-yl)-6-propan-2-yloxan-4-yl]acetamide (PubChem CID 133131997) has the molecular formula C19H25NO2S and a molecular weight of 331.48 g/mol. Its IUPAC name is N-[(2R,4S,6S)-2-(3-methyl-1-benzothiophen-2-yl)-6-propan-2-yloxan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,4S,6S)-2-(3-methyl-1-benzothiophen-2-yl)-6-propan-2-yloxan-4-yl]acetamide
PubChem CID133131997
Molecular FormulaC19H25NO2S
Molecular Weight331.48 g/mol
Exact Mass331.16
IUPAC NameN-[(2R,4S,6S)-2-(3-methyl-1-benzothiophen-2-yl)-6-propan-2-yloxan-4-yl]acetamide
SMILESCC(=O)N[C@H]1C[C@@H](C(C)C)O[C@@H](c2sc3ccccc3c2C)C1
InChIInChI=1S/C19H25NO2S/c1-11(2)16-9-14(20-13(4)21)10-17(22-16)19-12(3)15-7-5-6-8-18(15)23-19/h5-8,11,14,16-17H,9-10H2,1-4H3,(H,20,21)/t14-,16-,17+/m0/s1
InChIKeySKJJCPMMGHHANO-BHYGNILZSA-N
XLogP4.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4S,6S)-2-(3-methyl-1-benzothiophen-2-yl)-6-propan-2-yloxan-4-yl]acetamide?
The IUPAC name of N-[(2R,4S,6S)-2-(3-methyl-1-benzothiophen-2-yl)-6-propan-2-yloxan-4-yl]acetamide (CID 133131997) is N-[(2R,4S,6S)-2-(3-methyl-1-benzothiophen-2-yl)-6-propan-2-yloxan-4-yl]acetamide.
What is the SMILES notation for N-[(2R,4S,6S)-2-(3-methyl-1-benzothiophen-2-yl)-6-propan-2-yloxan-4-yl]acetamide?
The canonical SMILES for N-[(2R,4S,6S)-2-(3-methyl-1-benzothiophen-2-yl)-6-propan-2-yloxan-4-yl]acetamide is CC(=O)N[C@H]1C[C@@H](C(C)C)O[C@@H](c2sc3ccccc3c2C)C1.
What is the InChIKey of N-[(2R,4S,6S)-2-(3-methyl-1-benzothiophen-2-yl)-6-propan-2-yloxan-4-yl]acetamide?
The InChIKey is SKJJCPMMGHHANO-BHYGNILZSA-N. The full InChI is InChI=1S/C19H25NO2S/c1-11(2)16-9-14(20-13(4)21)10-17(22-16)19-12(3)15-7-5-6-8-18(15)23-19/h5-8,11,14,16-17H,9-10H2,1-4H3,(H,20,21)/t14-,16-,17+/m0/s1.
What are the key properties of N-[(2R,4S,6S)-2-(3-methyl-1-benzothiophen-2-yl)-6-propan-2-yloxan-4-yl]acetamide?
N-[(2R,4S,6S)-2-(3-methyl-1-benzothiophen-2-yl)-6-propan-2-yloxan-4-yl]acetamide has a molecular weight of 331.48 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4S,6S)-2-(3-methyl-1-benzothiophen-2-yl)-6-propan-2-yloxan-4-yl]acetamide is sourced from PubChem (CID 133131997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).