(5S)-N-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C20H25N3O2S — CID 7431067

IUPAC(5S)-N-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESC[C@H]1CCc2sc(C(=O)N/N=C\c3ccc(N(C)CCO)cc3)cc2C1
InChIInChI=1S/C20H25N3O2S/c1-14-3-8-18-16(11-14)12-19(26-18)20(25)22-21-13-15-4-6-17(7-5-15)23(2)9-10-24/h4-7,12-14,24H,3,8-11H2,1-2H3,(H,22,25)/b21-13-/t14-/m0/s1
InChIKeyXEQNROOJCONBGQ-DTHVTWRFSA-N
MW371.51 g/mol
LogP3.07
Rot. Bonds6

About (5S)-N-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

(5S)-N-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 7431067) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is (5S)-N-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID7431067
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name(5S)-N-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESC[C@H]1CCc2sc(C(=O)N/N=C\c3ccc(N(C)CCO)cc3)cc2C1
InChIInChI=1S/C20H25N3O2S/c1-14-3-8-18-16(11-14)12-19(26-18)20(25)22-21-13-15-4-6-17(7-5-15)23(2)9-10-24/h4-7,12-14,24H,3,8-11H2,1-2H3,(H,22,25)/b21-13-/t14-/m0/s1
InChIKeyXEQNROOJCONBGQ-DTHVTWRFSA-N
XLogP3.07
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-N-(pyridin-4-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 3559976
(5S)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430669
(5S)-5-methyl-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430422
(5R)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7429352
(5R)-5-methyl-N-[(Z)-naphthalen-1-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430487
(5R)-5-methyl-N-[(Z)-(2-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430828
(5S)-N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135852495
(5S)-5-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430516
(5R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135562573
(5S)-5-methyl-N-[(Z)-(1-phenylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 8981405
(5R)-N-[(Z)-furan-2-ylmethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 9111477
(5S)-N-[(Z)-(2,4-difluorophenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430663

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of (5S)-N-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 7431067) is (5S)-N-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for (5S)-N-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for (5S)-N-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is C[C@H]1CCc2sc(C(=O)N/N=C\c3ccc(N(C)CCO)cc3)cc2C1.
What is the InChIKey of (5S)-N-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is XEQNROOJCONBGQ-DTHVTWRFSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-14-3-8-18-16(11-14)12-19(26-18)20(25)22-21-13-15-4-6-17(7-5-15)23(2)9-10-24/h4-7,12-14,24H,3,8-11H2,1-2H3,(H,22,25)/b21-13-/t14-/m0/s1.
What are the key properties of (5S)-N-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
(5S)-N-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 371.51 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 7431067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).