fluoro 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C14H18FNO4S — CID 177018614

IUPACfluoro 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(C)(C)OC(=O)NC1CCc2scc(C(=O)OF)c2C1
InChIInChI=1S/C14H18FNO4S/c1-14(2,3)19-13(18)16-8-4-5-11-9(6-8)10(7-21-11)12(17)20-15/h7-8H,4-6H2,1-3H3,(H,16,18)
InChIKeyNGKYHDDMHRSVSK-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.17
Rot. Bonds2

About fluoro 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

fluoro 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 177018614) has the molecular formula C14H18FNO4S and a molecular weight of 315.37 g/mol. Its IUPAC name is fluoro 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namefluoro 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID177018614
Molecular FormulaC14H18FNO4S
Molecular Weight315.37 g/mol
Exact Mass315.09
IUPAC Namefluoro 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(C)(C)OC(=O)NC1CCc2scc(C(=O)OF)c2C1
InChIInChI=1S/C14H18FNO4S/c1-14(2,3)19-13(18)16-8-4-5-11-9(6-8)10(7-21-11)12(17)20-15/h7-8H,4-6H2,1-3H3,(H,16,18)
InChIKeyNGKYHDDMHRSVSK-UHFFFAOYSA-N
XLogP3.17
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze fluoro 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

tert-butyl N-[(1R)-3-(difluoromethylidene)cyclohexyl]carbamate
CID 171829556
tert-butyl N-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 129371230
(5S)-2-(cyclopropanecarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 146278847
tert-butyl N-(3-ethylidenecyclopentyl)carbamate
CID 174757466
tert-butyl N-(7-methyl-3-bicyclo[4.1.0]hept-1(6)-enyl)carbamate
CID 158695035
tert-butyl N-(4-methylidenecycloheptyl)carbamate
CID 167064848
tert-butyl N-[(1R)-3,3-difluorocyclopentyl]carbamate
CID 58484972
ethyl (5S)-2-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 156696561
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentylidene]acetic acid
CID 175325953
5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid
CID 135397627
tert-butyl N-[(1R)-3-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R)-3-oxocyclopentyl]carbamate
CID 159223543
tert-butyl N-(2-cyclopropyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-6-yl)carbamate
CID 146284282

Frequently Asked Questions

What is the IUPAC name of fluoro 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of fluoro 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 177018614) is fluoro 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for fluoro 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for fluoro 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(C)(C)OC(=O)NC1CCc2scc(C(=O)OF)c2C1.
What is the InChIKey of fluoro 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is NGKYHDDMHRSVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO4S/c1-14(2,3)19-13(18)16-8-4-5-11-9(6-8)10(7-21-11)12(17)20-15/h7-8H,4-6H2,1-3H3,(H,16,18).
What are the key properties of fluoro 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
fluoro 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 177018614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).