N-(2-hydroxy-1-methylindol-3-yl)imino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C18H17N3O2S — CID 135958305

IUPACN-(2-hydroxy-1-methylindol-3-yl)imino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCn1c(O)c(/N=N/C(=O)c2cc3c(s2)CCCC3)c2ccccc21
InChIInChI=1S/C18H17N3O2S/c1-21-13-8-4-3-7-12(13)16(18(21)23)19-20-17(22)15-10-11-6-2-5-9-14(11)24-15/h3-4,7-8,10,23H,2,5-6,9H2,1H3/b20-19+
InChIKeyJFKFOUZZUZZKFJ-FMQUCBEESA-N
MW339.42 g/mol
LogP4.75
Rot. Bonds2

About N-(2-hydroxy-1-methylindol-3-yl)imino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-(2-hydroxy-1-methylindol-3-yl)imino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 135958305) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is N-(2-hydroxy-1-methylindol-3-yl)imino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-1-methylindol-3-yl)imino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID135958305
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC NameN-(2-hydroxy-1-methylindol-3-yl)imino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCn1c(O)c(/N=N/C(=O)c2cc3c(s2)CCCC3)c2ccccc21
InChIInChI=1S/C18H17N3O2S/c1-21-13-8-4-3-7-12(13)16(18(21)23)19-20-17(22)15-10-11-6-2-5-9-14(11)24-15/h3-4,7-8,10,23H,2,5-6,9H2,1H3/b20-19+
InChIKeyJFKFOUZZUZZKFJ-FMQUCBEESA-N
XLogP4.75
TPSA66.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

N-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 135677318
N-(2-hydroxy-1-methylindol-3-yl)imino-2,2-diphenylcyclopropane-1-carboxamide
CID 3821867
N-(2-hydroxy-1-propylindol-3-yl)iminobenzamide
CID 5030390
(2-hydroxy-1-methylindol-3-yl)iminothiourea;hydrate
CID 137263545
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 135749586
benzotriazol-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 2528726
phenyl-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 7792036
1-(4-chlorophenyl)-3-(2-hydroxy-1-methylindol-3-yl)iminourea
CID 135443748
1-(2-chlorophenyl)-3-(2-hydroxy-1-methylindol-3-yl)iminourea
CID 135495300
N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 26422783
bis(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 140811828
2-[(2-hydroxy-1-methylindol-3-yl)diazenyl]benzoic acid
CID 3388118

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-1-methylindol-3-yl)imino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-hydroxy-1-methylindol-3-yl)imino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 135958305) is N-(2-hydroxy-1-methylindol-3-yl)imino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-hydroxy-1-methylindol-3-yl)imino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-hydroxy-1-methylindol-3-yl)imino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is Cn1c(O)c(/N=N/C(=O)c2cc3c(s2)CCCC3)c2ccccc21.
What is the InChIKey of N-(2-hydroxy-1-methylindol-3-yl)imino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is JFKFOUZZUZZKFJ-FMQUCBEESA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-21-13-8-4-3-7-12(13)16(18(21)23)19-20-17(22)15-10-11-6-2-5-9-14(11)24-15/h3-4,7-8,10,23H,2,5-6,9H2,1H3/b20-19+.
What are the key properties of N-(2-hydroxy-1-methylindol-3-yl)imino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-(2-hydroxy-1-methylindol-3-yl)imino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 339.42 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-1-methylindol-3-yl)imino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 135958305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).