3-chloro-N-ethyl-4-methyl-N-[(2S)-1-methylsulfonylpropan-2-yl]thiophene-2-carboxamide

C12H18ClNO3S2 — CID 164637014

IUPAC3-chloro-N-ethyl-4-methyl-N-[(2S)-1-methylsulfonylpropan-2-yl]thiophene-2-carboxamide
SMILESCCN(C(=O)c1scc(C)c1Cl)[C@@H](C)CS(C)(=O)=O
InChIInChI=1S/C12H18ClNO3S2/c1-5-14(9(3)7-19(4,16)17)12(15)11-10(13)8(2)6-18-11/h6,9H,5,7H2,1-4H3/t9-/m0/s1
InChIKeyROKMLFHLIFHELX-VIFPVBQESA-N
MW323.87 g/mol
LogP2.61
Rot. Bonds5

About 3-chloro-N-ethyl-4-methyl-N-[(2S)-1-methylsulfonylpropan-2-yl]thiophene-2-carboxamide

3-chloro-N-ethyl-4-methyl-N-[(2S)-1-methylsulfonylpropan-2-yl]thiophene-2-carboxamide (PubChem CID 164637014) has the molecular formula C12H18ClNO3S2 and a molecular weight of 323.87 g/mol. Its IUPAC name is 3-chloro-N-ethyl-4-methyl-N-[(2S)-1-methylsulfonylpropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-ethyl-4-methyl-N-[(2S)-1-methylsulfonylpropan-2-yl]thiophene-2-carboxamide
PubChem CID164637014
Molecular FormulaC12H18ClNO3S2
Molecular Weight323.87 g/mol
Exact Mass323.04
IUPAC Name3-chloro-N-ethyl-4-methyl-N-[(2S)-1-methylsulfonylpropan-2-yl]thiophene-2-carboxamide
SMILESCCN(C(=O)c1scc(C)c1Cl)[C@@H](C)CS(C)(=O)=O
InChIInChI=1S/C12H18ClNO3S2/c1-5-14(9(3)7-19(4,16)17)12(15)11-10(13)8(2)6-18-11/h6,9H,5,7H2,1-4H3/t9-/m0/s1
InChIKeyROKMLFHLIFHELX-VIFPVBQESA-N
XLogP2.61
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.87
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-ethyl-4-methyl-N-[(2S)-1-methylsulfonylpropan-2-yl]thiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-ethyl-4-methyl-N-[(2S)-1-methylsulfonylpropan-2-yl]thiophene-2-carboxamide (CID 164637014) is 3-chloro-N-ethyl-4-methyl-N-[(2S)-1-methylsulfonylpropan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-ethyl-4-methyl-N-[(2S)-1-methylsulfonylpropan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-ethyl-4-methyl-N-[(2S)-1-methylsulfonylpropan-2-yl]thiophene-2-carboxamide is CCN(C(=O)c1scc(C)c1Cl)[C@@H](C)CS(C)(=O)=O.
What is the InChIKey of 3-chloro-N-ethyl-4-methyl-N-[(2S)-1-methylsulfonylpropan-2-yl]thiophene-2-carboxamide?
The InChIKey is ROKMLFHLIFHELX-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18ClNO3S2/c1-5-14(9(3)7-19(4,16)17)12(15)11-10(13)8(2)6-18-11/h6,9H,5,7H2,1-4H3/t9-/m0/s1.
What are the key properties of 3-chloro-N-ethyl-4-methyl-N-[(2S)-1-methylsulfonylpropan-2-yl]thiophene-2-carboxamide?
3-chloro-N-ethyl-4-methyl-N-[(2S)-1-methylsulfonylpropan-2-yl]thiophene-2-carboxamide has a molecular weight of 323.87 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-ethyl-4-methyl-N-[(2S)-1-methylsulfonylpropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 164637014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).