(2S)-4-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]morpholine-2-carboxamide

C15H12ClF3N2O3S — CID 95097380

IUPAC(2S)-4-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]morpholine-2-carboxamide
SMILESNC(=O)[C@@H]1CN(C(=O)c2sc3cc(C(F)(F)F)ccc3c2Cl)CCO1
InChIInChI=1S/C15H12ClF3N2O3S/c16-11-8-2-1-7(15(17,18)19)5-10(8)25-12(11)14(23)21-3-4-24-9(6-21)13(20)22/h1-2,5,9H,3-4,6H2,(H2,20,22)/t9-/m0/s1
InChIKeyUAOWHKYOWZFFDL-VIFPVBQESA-N
MW392.79 g/mol
LogP2.90
Rot. Bonds2

About (2S)-4-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]morpholine-2-carboxamide

(2S)-4-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]morpholine-2-carboxamide (PubChem CID 95097380) has the molecular formula C15H12ClF3N2O3S and a molecular weight of 392.79 g/mol. Its IUPAC name is (2S)-4-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]morpholine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]morpholine-2-carboxamide
PubChem CID95097380
Molecular FormulaC15H12ClF3N2O3S
Molecular Weight392.79 g/mol
Exact Mass392.02
IUPAC Name(2S)-4-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]morpholine-2-carboxamide
SMILESNC(=O)[C@@H]1CN(C(=O)c2sc3cc(C(F)(F)F)ccc3c2Cl)CCO1
InChIInChI=1S/C15H12ClF3N2O3S/c16-11-8-2-1-7(15(17,18)19)5-10(8)25-12(11)14(23)21-3-4-24-9(6-21)13(20)22/h1-2,5,9H,3-4,6H2,(H2,20,22)/t9-/m0/s1
InChIKeyUAOWHKYOWZFFDL-VIFPVBQESA-N
XLogP2.90
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.79
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-chloro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-(3-piperazin-1-ylazetidin-1-yl)methanone
CID 86680280
[3-chloro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]methanone
CID 139000399
(6-tert-butyl-3-chloro-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone
CID 34258379
3-chloro-N-(1-cyclopropylethyl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 71897463
[4-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]-2-(trifluoromethyl)piperazin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 90339812
1-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]-4-(1,3-thiazole-2-carbonyl)-1,4-diazepan-5-one
CID 56948078
azepan-1-yl-(3-chloro-6-fluoro-1-benzothiophen-2-yl)methanone
CID 2426410
(3,6-dichloro-1-benzothiophen-2-yl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62918798
3-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 167968392
[3-(aminomethyl)pyrrolidin-1-yl]-(3,6-dichloro-1-benzothiophen-2-yl)methanone
CID 119486356
4-(3-chlorothiophene-2-carbonyl)morpholine-2-carbothioamide
CID 80644397
(3-chloro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone
CID 748154

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]morpholine-2-carboxamide?
The IUPAC name of (2S)-4-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]morpholine-2-carboxamide (CID 95097380) is (2S)-4-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]morpholine-2-carboxamide.
What is the SMILES notation for (2S)-4-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]morpholine-2-carboxamide?
The canonical SMILES for (2S)-4-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]morpholine-2-carboxamide is NC(=O)[C@@H]1CN(C(=O)c2sc3cc(C(F)(F)F)ccc3c2Cl)CCO1.
What is the InChIKey of (2S)-4-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]morpholine-2-carboxamide?
The InChIKey is UAOWHKYOWZFFDL-VIFPVBQESA-N. The full InChI is InChI=1S/C15H12ClF3N2O3S/c16-11-8-2-1-7(15(17,18)19)5-10(8)25-12(11)14(23)21-3-4-24-9(6-21)13(20)22/h1-2,5,9H,3-4,6H2,(H2,20,22)/t9-/m0/s1.
What are the key properties of (2S)-4-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]morpholine-2-carboxamide?
(2S)-4-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]morpholine-2-carboxamide has a molecular weight of 392.79 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]morpholine-2-carboxamide is sourced from PubChem (CID 95097380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).