2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(E)-(4-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C30H35FN4O4S — CID 23108009

IUPAC2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(E)-(4-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(O)CN(Cc1cccc(C(=O)Nc2sc3c(c2C(=O)N/N=C/c2ccc(F)cc2)CCCC3)c1)CC(C)O
InChIInChI=1S/C30H35FN4O4S/c1-19(36)16-35(17-20(2)37)18-22-6-5-7-23(14-22)28(38)33-30-27(25-8-3-4-9-26(25)40-30)29(39)34-32-15-21-10-12-24(31)13-11-21/h5-7,10-15,19-20,36-37H,3-4,8-9,16-18H2,1-2H3,(H,33,38)(H,34,39)/b32-15+
InChIKeyYFORDCADDUIFAY-VWJSQJICSA-N
MW566.70 g/mol
LogP4.35
Rot. Bonds11

About 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(E)-(4-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(E)-(4-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 23108009) has the molecular formula C30H35FN4O4S and a molecular weight of 566.70 g/mol. Its IUPAC name is 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(E)-(4-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(E)-(4-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID23108009
Molecular FormulaC30H35FN4O4S
Molecular Weight566.70 g/mol
Exact Mass566.24
IUPAC Name2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(E)-(4-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(O)CN(Cc1cccc(C(=O)Nc2sc3c(c2C(=O)N/N=C/c2ccc(F)cc2)CCCC3)c1)CC(C)O
InChIInChI=1S/C30H35FN4O4S/c1-19(36)16-35(17-20(2)37)18-22-6-5-7-23(14-22)28(38)33-30-27(25-8-3-4-9-26(25)40-30)29(39)34-32-15-21-10-12-24(31)13-11-21/h5-7,10-15,19-20,36-37H,3-4,8-9,16-18H2,1-2H3,(H,33,38)(H,34,39)/b32-15+
InChIKeyYFORDCADDUIFAY-VWJSQJICSA-N
XLogP4.35
TPSA114.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.70
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 66640708
N-[(4-fluorophenyl)methylideneamino]-2-[[3-(3-hydroxypropylsulfanylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 66639584
2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(4-methoxyphenyl)methylideneamino]-4-methylthiophene-3-carboxamide
CID 66639503
2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4,5-dimethylthiophene-3-carboxamide
CID 66640736
2-[[3-[[bis[2-(diethylamino)ethyl]amino]methyl]benzoyl]amino]-N-[(4-fluorophenyl)methylideneamino]-4-methylthiophene-3-carboxamide
CID 66637916
2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 66637845
N-[(E)-(3-fluorophenyl)methylideneamino]-2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 23107722
2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 23107427
N-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 23107332
N-[(E)-(4-methylphenyl)methylideneamino]-2-[[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 23108022
N-[(E)-(3-fluorophenyl)methylideneamino]-2-[[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 23108092
N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 23107974

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(E)-(4-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(E)-(4-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 23108009) is 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(E)-(4-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(E)-(4-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(E)-(4-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(O)CN(Cc1cccc(C(=O)Nc2sc3c(c2C(=O)N/N=C/c2ccc(F)cc2)CCCC3)c1)CC(C)O.
What is the InChIKey of 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(E)-(4-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is YFORDCADDUIFAY-VWJSQJICSA-N. The full InChI is InChI=1S/C30H35FN4O4S/c1-19(36)16-35(17-20(2)37)18-22-6-5-7-23(14-22)28(38)33-30-27(25-8-3-4-9-26(25)40-30)29(39)34-32-15-21-10-12-24(31)13-11-21/h5-7,10-15,19-20,36-37H,3-4,8-9,16-18H2,1-2H3,(H,33,38)(H,34,39)/b32-15+.
What are the key properties of 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(E)-(4-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(E)-(4-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 566.70 g/mol, XLogP of 4.35, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(E)-(4-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 23108009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).