[3-amino-5-(3,4-dimethoxyanilino)-4-isocyanothiophen-2-yl]-(4-methoxyphenyl)methanone

C21H19N3O4S — CID 87527344

IUPAC[3-amino-5-(3,4-dimethoxyanilino)-4-isocyanothiophen-2-yl]-(4-methoxyphenyl)methanone
SMILES[C-]#[N+]c1c(Nc2ccc(OC)c(OC)c2)sc(C(=O)c2ccc(OC)cc2)c1N
InChIInChI=1S/C21H19N3O4S/c1-23-18-17(22)20(19(25)12-5-8-14(26-2)9-6-12)29-21(18)24-13-7-10-15(27-3)16(11-13)28-4/h5-11,24H,22H2,2-4H3
InChIKeyMJELRJMKVCEBEM-UHFFFAOYSA-N
MW409.47 g/mol
LogP4.88
Rot. Bonds7

About [3-amino-5-(3,4-dimethoxyanilino)-4-isocyanothiophen-2-yl]-(4-methoxyphenyl)methanone

[3-amino-5-(3,4-dimethoxyanilino)-4-isocyanothiophen-2-yl]-(4-methoxyphenyl)methanone (PubChem CID 87527344) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is [3-amino-5-(3,4-dimethoxyanilino)-4-isocyanothiophen-2-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[3-amino-5-(3,4-dimethoxyanilino)-4-isocyanothiophen-2-yl]-(4-methoxyphenyl)methanone
PubChem CID87527344
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name[3-amino-5-(3,4-dimethoxyanilino)-4-isocyanothiophen-2-yl]-(4-methoxyphenyl)methanone
SMILES[C-]#[N+]c1c(Nc2ccc(OC)c(OC)c2)sc(C(=O)c2ccc(OC)cc2)c1N
InChIInChI=1S/C21H19N3O4S/c1-23-18-17(22)20(19(25)12-5-8-14(26-2)9-6-12)29-21(18)24-13-7-10-15(27-3)16(11-13)28-4/h5-11,24H,22H2,2-4H3
InChIKeyMJELRJMKVCEBEM-UHFFFAOYSA-N
XLogP4.88
TPSA87.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

[3-amino-4-isocyano-5-(4-methoxyanilino)thiophen-2-yl]-[4-[2-(dimethylamino)ethoxy]phenyl]methanone
CID 87527609
4-amino-2-anilino-5-(4-methoxybenzoyl)thiophene-3-carboxamide
CID 2380326
[3-amino-4-(4-chlorophenyl)sulfonyl-5-(3,4-dimethylanilino)thiophen-2-yl]-(4-methoxyphenyl)methanone
CID 46350977
N-[4-(3,4-dimethoxyanilino)phenyl]-4-methoxybenzamide
CID 112987995
[3-amino-5-(3-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone
CID 46350847
[3-amino-5-(3-methylanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-methoxyphenyl)methanone
CID 16956216
4-amino-5-(4-methoxybenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile
CID 43831079
[3-amino-5-(4-methoxyanilino)-4-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-fluorophenyl)methanone
CID 22424305
3-amino-4-(3,4-dimethoxyanilino)benzamide
CID 43448410
[5-anilino-4-(2,5-dimethoxybenzoyl)-3-methylthiophen-2-yl]-phenylmethanone
CID 100817059
[3-amino-5-(2,4-dimethoxyanilino)thiophen-2-yl]-(4-methoxyphenyl)methanone
CID 141278039
[3-amino-5-(4-ethoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-chlorophenyl)methanone
CID 46350855

Frequently Asked Questions

What is the IUPAC name of [3-amino-5-(3,4-dimethoxyanilino)-4-isocyanothiophen-2-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [3-amino-5-(3,4-dimethoxyanilino)-4-isocyanothiophen-2-yl]-(4-methoxyphenyl)methanone (CID 87527344) is [3-amino-5-(3,4-dimethoxyanilino)-4-isocyanothiophen-2-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [3-amino-5-(3,4-dimethoxyanilino)-4-isocyanothiophen-2-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [3-amino-5-(3,4-dimethoxyanilino)-4-isocyanothiophen-2-yl]-(4-methoxyphenyl)methanone is [C-]#[N+]c1c(Nc2ccc(OC)c(OC)c2)sc(C(=O)c2ccc(OC)cc2)c1N.
What is the InChIKey of [3-amino-5-(3,4-dimethoxyanilino)-4-isocyanothiophen-2-yl]-(4-methoxyphenyl)methanone?
The InChIKey is MJELRJMKVCEBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-23-18-17(22)20(19(25)12-5-8-14(26-2)9-6-12)29-21(18)24-13-7-10-15(27-3)16(11-13)28-4/h5-11,24H,22H2,2-4H3.
What are the key properties of [3-amino-5-(3,4-dimethoxyanilino)-4-isocyanothiophen-2-yl]-(4-methoxyphenyl)methanone?
[3-amino-5-(3,4-dimethoxyanilino)-4-isocyanothiophen-2-yl]-(4-methoxyphenyl)methanone has a molecular weight of 409.47 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-(3,4-dimethoxyanilino)-4-isocyanothiophen-2-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 87527344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).