5-chloro-N-[[(3S)-pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C12H14ClF3N2O3S — CID 131728399

IUPAC5-chloro-N-[[(3S)-pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC[C@H]1CCNC1)c1ccc(Cl)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H13ClN2OS.C2HF3O2/c11-9-2-1-8(15-9)10(14)13-6-7-3-4-12-5-7;3-2(4,5)1(6)7/h1-2,7,12H,3-6H2,(H,13,14);(H,6,7)/t7-;/m0./s1
InChIKeyNEKVTEBVLQTRTB-FJXQXJEOSA-N
MW358.77 g/mol
LogP2.37
Rot. Bonds3

About 5-chloro-N-[[(3S)-pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

5-chloro-N-[[(3S)-pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 131728399) has the molecular formula C12H14ClF3N2O3S and a molecular weight of 358.77 g/mol. Its IUPAC name is 5-chloro-N-[[(3S)-pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-chloro-N-[[(3S)-pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID131728399
Molecular FormulaC12H14ClF3N2O3S
Molecular Weight358.77 g/mol
Exact Mass358.04
IUPAC Name5-chloro-N-[[(3S)-pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC[C@H]1CCNC1)c1ccc(Cl)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H13ClN2OS.C2HF3O2/c11-9-2-1-8(15-9)10(14)13-6-7-3-4-12-5-7;3-2(4,5)1(6)7/h1-2,7,12H,3-6H2,(H,13,14);(H,6,7)/t7-;/m0./s1
InChIKeyNEKVTEBVLQTRTB-FJXQXJEOSA-N
XLogP2.37
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.77
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[(3S)-pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-chloro-N-[[(3S)-pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 131728399) is 5-chloro-N-[[(3S)-pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-chloro-N-[[(3S)-pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-chloro-N-[[(3S)-pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(NC[C@H]1CCNC1)c1ccc(Cl)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-chloro-N-[[(3S)-pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is NEKVTEBVLQTRTB-FJXQXJEOSA-N. The full InChI is InChI=1S/C10H13ClN2OS.C2HF3O2/c11-9-2-1-8(15-9)10(14)13-6-7-3-4-12-5-7;3-2(4,5)1(6)7/h1-2,7,12H,3-6H2,(H,13,14);(H,6,7)/t7-;/m0./s1.
What are the key properties of 5-chloro-N-[[(3S)-pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
5-chloro-N-[[(3S)-pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 358.77 g/mol, XLogP of 2.37, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[(3S)-pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131728399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).