2,2-difluoro-N-[(5S)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide

C14H13F5N2O2S — CID 156696488

IUPAC2,2-difluoro-N-[(5S)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1cc2c(s1)CC[C@H](NC(=O)C(F)(F)F)C2)C1CC1(F)F
InChIInChI=1S/C14H13F5N2O2S/c15-13(16)5-8(13)11(22)21-10-4-6-3-7(1-2-9(6)24-10)20-12(23)14(17,18)19/h4,7-8H,1-3,5H2,(H,20,23)(H,21,22)/t7-,8?/m0/s1
InChIKeyBITVJAZSIASALG-JAMMHHFISA-N
MW368.33 g/mol
LogP2.88
Rot. Bonds3

About 2,2-difluoro-N-[(5S)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide

2,2-difluoro-N-[(5S)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide (PubChem CID 156696488) has the molecular formula C14H13F5N2O2S and a molecular weight of 368.33 g/mol. Its IUPAC name is 2,2-difluoro-N-[(5S)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-difluoro-N-[(5S)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide
PubChem CID156696488
Molecular FormulaC14H13F5N2O2S
Molecular Weight368.33 g/mol
Exact Mass368.06
IUPAC Name2,2-difluoro-N-[(5S)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1cc2c(s1)CC[C@H](NC(=O)C(F)(F)F)C2)C1CC1(F)F
InChIInChI=1S/C14H13F5N2O2S/c15-13(16)5-8(13)11(22)21-10-4-6-3-7(1-2-9(6)24-10)20-12(23)14(17,18)19/h4,7-8H,1-3,5H2,(H,20,23)(H,21,22)/t7-,8?/m0/s1
InChIKeyBITVJAZSIASALG-JAMMHHFISA-N
XLogP2.88
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.33
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,2-trifluoro-N-(4-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 87801550
2,2-difluoro-N-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclopropane-1-carboxamide
CID 146284517
3-(cyanoamino)-N-[5-cyclohexyl-4-(trifluoromethyl)thiophen-2-yl]cyclobutane-1-carboxamide
CID 155186376
(1R,2S)-2-fluoro-N-[(5S)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide
CID 156696247
tert-butyl N-[(5S)-2-[(2,2-difluorocyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]carbamate
CID 156696263
tert-butyl N-[(5S)-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]carbamate
CID 156696274
(5S)-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-sulfonyl chloride
CID 156696383
[(5S)-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]azanium;2,2,2-trifluoroacetate
CID 156696384
N-[5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 156696386
(5S)-2-[(2,2-difluorocyclopropanecarbonyl)amino]-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-sulfonyl chloride
CID 156696415
[(5S)-2-[(2,2-difluorocyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]azanium;2,2,2-trifluoroacetate
CID 156696416
N-[(5S)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 156696531

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[(5S)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of 2,2-difluoro-N-[(5S)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide (CID 156696488) is 2,2-difluoro-N-[(5S)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-difluoro-N-[(5S)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 2,2-difluoro-N-[(5S)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide is O=C(Nc1cc2c(s1)CC[C@H](NC(=O)C(F)(F)F)C2)C1CC1(F)F.
What is the InChIKey of 2,2-difluoro-N-[(5S)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide?
The InChIKey is BITVJAZSIASALG-JAMMHHFISA-N. The full InChI is InChI=1S/C14H13F5N2O2S/c15-13(16)5-8(13)11(22)21-10-4-6-3-7(1-2-9(6)24-10)20-12(23)14(17,18)19/h4,7-8H,1-3,5H2,(H,20,23)(H,21,22)/t7-,8?/m0/s1.
What are the key properties of 2,2-difluoro-N-[(5S)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide?
2,2-difluoro-N-[(5S)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide has a molecular weight of 368.33 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[(5S)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 156696488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).