[3-amino-4-isocyano-5-(4-methoxyanilino)thiophen-2-yl]-[4-[2-(dimethylamino)ethoxy]phenyl]methanone

C23H24N4O3S — CID 87527609

IUPAC[3-amino-4-isocyano-5-(4-methoxyanilino)thiophen-2-yl]-[4-[2-(dimethylamino)ethoxy]phenyl]methanone
SMILES[C-]#[N+]c1c(Nc2ccc(OC)cc2)sc(C(=O)c2ccc(OCCN(C)C)cc2)c1N
InChIInChI=1S/C23H24N4O3S/c1-25-20-19(24)22(31-23(20)26-16-7-11-17(29-4)12-8-16)21(28)15-5-9-18(10-6-15)30-14-13-27(2)3/h5-12,26H,13-14,24H2,2-4H3
InChIKeyZZDNMHVZDDGRRL-UHFFFAOYSA-N
MW436.54 g/mol
LogP4.80
Rot. Bonds9

About [3-amino-4-isocyano-5-(4-methoxyanilino)thiophen-2-yl]-[4-[2-(dimethylamino)ethoxy]phenyl]methanone

[3-amino-4-isocyano-5-(4-methoxyanilino)thiophen-2-yl]-[4-[2-(dimethylamino)ethoxy]phenyl]methanone (PubChem CID 87527609) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is [3-amino-4-isocyano-5-(4-methoxyanilino)thiophen-2-yl]-[4-[2-(dimethylamino)ethoxy]phenyl]methanone.

Molecular Properties

Compound Name[3-amino-4-isocyano-5-(4-methoxyanilino)thiophen-2-yl]-[4-[2-(dimethylamino)ethoxy]phenyl]methanone
PubChem CID87527609
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name[3-amino-4-isocyano-5-(4-methoxyanilino)thiophen-2-yl]-[4-[2-(dimethylamino)ethoxy]phenyl]methanone
SMILES[C-]#[N+]c1c(Nc2ccc(OC)cc2)sc(C(=O)c2ccc(OCCN(C)C)cc2)c1N
InChIInChI=1S/C23H24N4O3S/c1-25-20-19(24)22(31-23(20)26-16-7-11-17(29-4)12-8-16)21(28)15-5-9-18(10-6-15)30-14-13-27(2)3/h5-12,26H,13-14,24H2,2-4H3
InChIKeyZZDNMHVZDDGRRL-UHFFFAOYSA-N
XLogP4.80
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 54.80
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-5-(3,4-dimethoxyanilino)-4-isocyanothiophen-2-yl]-(4-methoxyphenyl)methanone
CID 87527344
5-[[4-[2-(dimethylamino)ethoxy]benzoyl]amino]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide
CID 59453501
[4-amino-2-[4-[2-(dimethylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(3-methoxyphenyl)methanone;ethane
CID 142830675
4-amino-2-anilino-5-(4-methoxybenzoyl)thiophene-3-carboxamide
CID 2380326
[3-amino-5-(4-ethoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-chlorophenyl)methanone
CID 46350855
3-[4-amino-2-[4-[2-(dimethylamino)ethoxy]anilino]-1,3-thiazole-5-carbonyl]benzonitrile
CID 10476494
[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethanone;molybdenum
CID 159586330
[4-[2-(dimethylamino)ethoxy]anilino]urea
CID 144637882
N-[4-[2-(dimethylamino)ethoxy]phenyl]-4-methoxy-N-methylaniline
CID 110455054
4-amino-5-(4-methoxybenzoyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile
CID 43831079
[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethanone;(4-hydroxyphenyl)-phenylmethanone
CID 159812426
4-[2-(dimethylamino)ethoxy]-N'-hydroxybenzenecarboximidamide;2-(4-isocyanophenoxy)-N,N-dimethylethanamine
CID 172973820

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-isocyano-5-(4-methoxyanilino)thiophen-2-yl]-[4-[2-(dimethylamino)ethoxy]phenyl]methanone?
The IUPAC name of [3-amino-4-isocyano-5-(4-methoxyanilino)thiophen-2-yl]-[4-[2-(dimethylamino)ethoxy]phenyl]methanone (CID 87527609) is [3-amino-4-isocyano-5-(4-methoxyanilino)thiophen-2-yl]-[4-[2-(dimethylamino)ethoxy]phenyl]methanone.
What is the SMILES notation for [3-amino-4-isocyano-5-(4-methoxyanilino)thiophen-2-yl]-[4-[2-(dimethylamino)ethoxy]phenyl]methanone?
The canonical SMILES for [3-amino-4-isocyano-5-(4-methoxyanilino)thiophen-2-yl]-[4-[2-(dimethylamino)ethoxy]phenyl]methanone is [C-]#[N+]c1c(Nc2ccc(OC)cc2)sc(C(=O)c2ccc(OCCN(C)C)cc2)c1N.
What is the InChIKey of [3-amino-4-isocyano-5-(4-methoxyanilino)thiophen-2-yl]-[4-[2-(dimethylamino)ethoxy]phenyl]methanone?
The InChIKey is ZZDNMHVZDDGRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-25-20-19(24)22(31-23(20)26-16-7-11-17(29-4)12-8-16)21(28)15-5-9-18(10-6-15)30-14-13-27(2)3/h5-12,26H,13-14,24H2,2-4H3.
What are the key properties of [3-amino-4-isocyano-5-(4-methoxyanilino)thiophen-2-yl]-[4-[2-(dimethylamino)ethoxy]phenyl]methanone?
[3-amino-4-isocyano-5-(4-methoxyanilino)thiophen-2-yl]-[4-[2-(dimethylamino)ethoxy]phenyl]methanone has a molecular weight of 436.54 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-isocyano-5-(4-methoxyanilino)thiophen-2-yl]-[4-[2-(dimethylamino)ethoxy]phenyl]methanone is sourced from PubChem (CID 87527609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).