2-benzylsulfanyl-N-(1H-pyrrol-3-ylmethyl)acetamide

C14H16N2OS — CID 114182024

IUPAC2-benzylsulfanyl-N-(1H-pyrrol-3-ylmethyl)acetamide
SMILESO=C(CSCc1ccccc1)NCc1cc[nH]c1
InChIInChI=1S/C14H16N2OS/c17-14(16-9-13-6-7-15-8-13)11-18-10-12-4-2-1-3-5-12/h1-8,15H,9-11H2,(H,16,17)
InChIKeyRYLPXTBIKVQGHV-UHFFFAOYSA-N
MW260.36 g/mol
LogP2.56
Rot. Bonds6

About 2-benzylsulfanyl-N-(1H-pyrrol-3-ylmethyl)acetamide

2-benzylsulfanyl-N-(1H-pyrrol-3-ylmethyl)acetamide (PubChem CID 114182024) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(1H-pyrrol-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-(1H-pyrrol-3-ylmethyl)acetamide
PubChem CID114182024
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name2-benzylsulfanyl-N-(1H-pyrrol-3-ylmethyl)acetamide
SMILESO=C(CSCc1ccccc1)NCc1cc[nH]c1
InChIInChI=1S/C14H16N2OS/c17-14(16-9-13-6-7-15-8-13)11-18-10-12-4-2-1-3-5-12/h1-8,15H,9-11H2,(H,16,17)
InChIKeyRYLPXTBIKVQGHV-UHFFFAOYSA-N
XLogP2.56
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-benzylsulfanyl-N-[(4-chlorophenyl)methyl]acetamide
CID 880125
2-benzylsulfanyl-N-[2-[(2-benzylsulfanylacetyl)amino]ethyl]acetamide
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N-(1H-pyrrol-3-ylmethyl)propanamide
CID 110782638
3-[[2-(benzylamino)-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 94804307
3-phenyl-N-(1H-pyrrol-3-ylmethyl)prop-2-ynamide
CID 114182107
5-[[(2-benzylsulfanylacetyl)amino]methyl]furan-2-carboxylic acid
CID 79993972
3-amino-3-phenyl-N-(1H-pyrrol-3-ylmethyl)propanamide
CID 114181945
2-benzylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 78760684
4-phenoxy-N-(1H-pyrrol-3-ylmethyl)butanamide
CID 110794136
2-[2-(benzylamino)-2-oxoethyl]sulfanylacetate
CID 7020290
N-(1H-pyrrol-3-ylmethyl)but-3-ynamide
CID 106385791
2-[(2-benzylsulfanylacetyl)amino]-N-ethylacetamide
CID 9289997

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-(1H-pyrrol-3-ylmethyl)acetamide?
The IUPAC name of 2-benzylsulfanyl-N-(1H-pyrrol-3-ylmethyl)acetamide (CID 114182024) is 2-benzylsulfanyl-N-(1H-pyrrol-3-ylmethyl)acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-(1H-pyrrol-3-ylmethyl)acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-(1H-pyrrol-3-ylmethyl)acetamide is O=C(CSCc1ccccc1)NCc1cc[nH]c1.
What is the InChIKey of 2-benzylsulfanyl-N-(1H-pyrrol-3-ylmethyl)acetamide?
The InChIKey is RYLPXTBIKVQGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c17-14(16-9-13-6-7-15-8-13)11-18-10-12-4-2-1-3-5-12/h1-8,15H,9-11H2,(H,16,17).
What are the key properties of 2-benzylsulfanyl-N-(1H-pyrrol-3-ylmethyl)acetamide?
2-benzylsulfanyl-N-(1H-pyrrol-3-ylmethyl)acetamide has a molecular weight of 260.36 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-(1H-pyrrol-3-ylmethyl)acetamide is sourced from PubChem (CID 114182024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).