2-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid

C16H17NO3S2 — CID 2740357

IUPAC2-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N(Cc1ccccc1)Cc1cccs1
InChIInChI=1S/C16H17NO3S2/c18-15(11-21-12-16(19)20)17(10-14-7-4-8-22-14)9-13-5-2-1-3-6-13/h1-8H,9-12H2,(H,19,20)
InChIKeyNZMULVJRNOWOJO-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.09
Rot. Bonds8

About 2-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 2740357) has the molecular formula C16H17NO3S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID2740357
Molecular FormulaC16H17NO3S2
Molecular Weight335.45 g/mol
Exact Mass335.06
IUPAC Name2-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N(Cc1ccccc1)Cc1cccs1
InChIInChI=1S/C16H17NO3S2/c18-15(11-21-12-16(19)20)17(10-14-7-4-8-22-14)9-13-5-2-1-3-6-13/h1-8H,9-12H2,(H,19,20)
InChIKeyNZMULVJRNOWOJO-UHFFFAOYSA-N
XLogP3.09
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-N-ethyl-3-(4-methylphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 67511313
N-ethyl-3-(4-methylphenyl)-N-(thiophen-2-ylmethyl)propanamide
CID 67512015
CID 2903459
CID 2903459
1-benzyl-N-methyl-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 24980824
2-[(4-methylbenzyl)thio]-N-(thien-2-ylmethyl)acetamide
CID 4229956
3-[(2-fluorobenzyl)thio]-N-(thien-2-ylmethyl)propanamide
CID 4987742
2-[(4-fluorobenzyl)thio]-N-(thien-2-ylmethyl)acetamide
CID 5045378
(2E)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-3-phenyl-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 5899069
N-benzyl-N-butyl-1-[(3-methyl-2-thienyl)methyl]-4-piperidinecarboxamide oxalate
CID 2903514
2-Thenylamine, N-(alpha-methylphenethyl)-, acetate, (+)-
CID 121570
Oxalic acid--1-benzyl-3-methyl-3-(thiophen-2-yl)pyrrolidine (1/1)
CID 3056245
Cambridge id 6578772
CID 2187048

Frequently Asked Questions

What is the IUPAC name of 2-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid (CID 2740357) is 2-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)N(Cc1ccccc1)Cc1cccs1.
What is the InChIKey of 2-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is NZMULVJRNOWOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S2/c18-15(11-21-12-16(19)20)17(10-14-7-4-8-22-14)9-13-5-2-1-3-6-13/h1-8H,9-12H2,(H,19,20).
What are the key properties of 2-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 335.45 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 2740357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).