(5S)-N-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C18H19FN2O2S — CID 135848965

IUPAC(5S)-N-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESC/C(=N\NC(=O)c1cc2c(s1)CC[C@H](C)C2)c1cc(F)ccc1O
InChIInChI=1S/C18H19FN2O2S/c1-10-3-6-16-12(7-10)8-17(24-16)18(23)21-20-11(2)14-9-13(19)4-5-15(14)22/h4-5,8-10,22H,3,6-7H2,1-2H3,(H,21,23)/b20-11+/t10-/m0/s1
InChIKeyLRELPMRAZBVMSG-UJUVVDQMSA-N
MW346.43 g/mol
LogP3.87
Rot. Bonds3

About (5S)-N-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

(5S)-N-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 135848965) has the molecular formula C18H19FN2O2S and a molecular weight of 346.43 g/mol. Its IUPAC name is (5S)-N-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID135848965
Molecular FormulaC18H19FN2O2S
Molecular Weight346.43 g/mol
Exact Mass346.12
IUPAC Name(5S)-N-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESC/C(=N\NC(=O)c1cc2c(s1)CC[C@H](C)C2)c1cc(F)ccc1O
InChIInChI=1S/C18H19FN2O2S/c1-10-3-6-16-12(7-10)8-17(24-16)18(23)21-20-11(2)14-9-13(19)4-5-15(14)22/h4-5,8-10,22H,3,6-7H2,1-2H3,(H,21,23)/b20-11+/t10-/m0/s1
InChIKeyLRELPMRAZBVMSG-UJUVVDQMSA-N
XLogP3.87
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135847256
(5R)-N-[(Z)-1-[2-(difluoromethoxy)phenyl]ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430996
(5R)-N-[(Z)-1-(furan-2-yl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430819
(5S)-N-[(Z)-(2,4-difluorophenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430663
N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 42912716
5-methyl-N-(pentan-3-ylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 16556263
N-[(Z)-1-(2,4-difluorophenyl)ethylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9462335
(5R)-N-[(4-fluorophenyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2549195
(5R)-N'-(5-chloro-2-fluorobenzoyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 9090723
(5S)-N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135852495
N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135591094
(5S)-N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7860722

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of (5S)-N-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 135848965) is (5S)-N-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for (5S)-N-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for (5S)-N-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is C/C(=N\NC(=O)c1cc2c(s1)CC[C@H](C)C2)c1cc(F)ccc1O.
What is the InChIKey of (5S)-N-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is LRELPMRAZBVMSG-UJUVVDQMSA-N. The full InChI is InChI=1S/C18H19FN2O2S/c1-10-3-6-16-12(7-10)8-17(24-16)18(23)21-20-11(2)14-9-13(19)4-5-15(14)22/h4-5,8-10,22H,3,6-7H2,1-2H3,(H,21,23)/b20-11+/t10-/m0/s1.
What are the key properties of (5S)-N-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
(5S)-N-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 346.43 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 135848965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).