N-benzamidoformamide;4-(2-hydroxypropylamino)-1-benzothiophene-7-carbonitrile

C20H20N4O3S — CID 143851386

IUPACN-benzamidoformamide;4-(2-hydroxypropylamino)-1-benzothiophene-7-carbonitrile
SMILESCC(O)CNc1ccc(C#N)c2sccc12.O=CNNC(=O)c1ccccc1
InChIInChI=1S/C12H12N2OS.C8H8N2O2/c1-8(15)7-14-11-3-2-9(6-13)12-10(11)4-5-16-12;11-6-9-10-8(12)7-4-2-1-3-5-7/h2-5,8,14-15H,7H2,1H3;1-6H,(H,9,11)(H,10,12)
InChIKeyCIVHXIGWBFLCEQ-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.64
Rot. Bonds6

About N-benzamidoformamide;4-(2-hydroxypropylamino)-1-benzothiophene-7-carbonitrile

N-benzamidoformamide;4-(2-hydroxypropylamino)-1-benzothiophene-7-carbonitrile (PubChem CID 143851386) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-benzamidoformamide;4-(2-hydroxypropylamino)-1-benzothiophene-7-carbonitrile.

Molecular Properties

Compound NameN-benzamidoformamide;4-(2-hydroxypropylamino)-1-benzothiophene-7-carbonitrile
PubChem CID143851386
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC NameN-benzamidoformamide;4-(2-hydroxypropylamino)-1-benzothiophene-7-carbonitrile
SMILESCC(O)CNc1ccc(C#N)c2sccc12.O=CNNC(=O)c1ccccc1
InChIInChI=1S/C12H12N2OS.C8H8N2O2/c1-8(15)7-14-11-3-2-9(6-13)12-10(11)4-5-16-12;11-6-9-10-8(12)7-4-2-1-3-5-7/h2-5,8,14-15H,7H2,1H3;1-6H,(H,9,11)(H,10,12)
InChIKeyCIVHXIGWBFLCEQ-UHFFFAOYSA-N
XLogP2.64
TPSA114.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxypropylamino)-5-methylbenzonitrile
CID 107931244
1-(1-benzothiophen-7-ylamino)propan-2-ol
CID 131140520
benzohydrazide;(3S)-3-hydroxy-2-[(7-isocyano-1-benzothiophen-4-yl)amino]butanoic acid;N'-[(2R,3S)-3-hydroxy-2-[(7-isocyano-1-benzothiophen-4-yl)amino]butanoyl]benzohydrazide
CID 158212456
[4-(2-hydroxypropylamino)phenyl]-phenylmethanone
CID 59712632
5-chloro-2-(2-hydroxypropylamino)benzonitrile
CID 62493477
4-chloro-2-[[(2R)-2-hydroxypropyl]amino]benzonitrile
CID 95011182
N-[2-[[(2R)-2-hydroxypropyl]amino]-2-oxoethyl]benzamide
CID 83031754
4-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)prop-1-enylamino]-1-benzothiophene-7-carbonitrile
CID 68632470
N-[(3R,4S)-3-(2,3-dichloro-4-cyanoanilino)-4-hydroxy-2-oxopentyl]benzamide
CID 58433626
2-[2-(2-hydroxypropylamino)ethylamino]-5-methylbenzonitrile
CID 107931684
N'-[(2R)-3-methylbutan-2-yl]benzohydrazide
CID 134967079
7-methyl-1-benzothiophene-4-carbonitrile
CID 129152036

Frequently Asked Questions

What is the IUPAC name of N-benzamidoformamide;4-(2-hydroxypropylamino)-1-benzothiophene-7-carbonitrile?
The IUPAC name of N-benzamidoformamide;4-(2-hydroxypropylamino)-1-benzothiophene-7-carbonitrile (CID 143851386) is N-benzamidoformamide;4-(2-hydroxypropylamino)-1-benzothiophene-7-carbonitrile.
What is the SMILES notation for N-benzamidoformamide;4-(2-hydroxypropylamino)-1-benzothiophene-7-carbonitrile?
The canonical SMILES for N-benzamidoformamide;4-(2-hydroxypropylamino)-1-benzothiophene-7-carbonitrile is CC(O)CNc1ccc(C#N)c2sccc12.O=CNNC(=O)c1ccccc1.
What is the InChIKey of N-benzamidoformamide;4-(2-hydroxypropylamino)-1-benzothiophene-7-carbonitrile?
The InChIKey is CIVHXIGWBFLCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS.C8H8N2O2/c1-8(15)7-14-11-3-2-9(6-13)12-10(11)4-5-16-12;11-6-9-10-8(12)7-4-2-1-3-5-7/h2-5,8,14-15H,7H2,1H3;1-6H,(H,9,11)(H,10,12).
What are the key properties of N-benzamidoformamide;4-(2-hydroxypropylamino)-1-benzothiophene-7-carbonitrile?
N-benzamidoformamide;4-(2-hydroxypropylamino)-1-benzothiophene-7-carbonitrile has a molecular weight of 396.47 g/mol, XLogP of 2.64, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzamidoformamide;4-(2-hydroxypropylamino)-1-benzothiophene-7-carbonitrile is sourced from PubChem (CID 143851386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).