[2-amino-5-[2-(4-methoxyphenyl)ethynyl]thiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone

C23H21NO5S — CID 54583604

IUPAC[2-amino-5-[2-(4-methoxyphenyl)ethynyl]thiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1ccc(C#Cc2cc(C(=O)c3cc(OC)c(OC)c(OC)c3)c(N)s2)cc1
InChIInChI=1S/C23H21NO5S/c1-26-16-8-5-14(6-9-16)7-10-17-13-18(23(24)30-17)21(25)15-11-19(27-2)22(29-4)20(12-15)28-3/h5-6,8-9,11-13H,24H2,1-4H3
InChIKeyYCWSKPOHJLXLAK-UHFFFAOYSA-N
MW423.49 g/mol
LogP4.00
Rot. Bonds6

About [2-amino-5-[2-(4-methoxyphenyl)ethynyl]thiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone

[2-amino-5-[2-(4-methoxyphenyl)ethynyl]thiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 54583604) has the molecular formula C23H21NO5S and a molecular weight of 423.49 g/mol. Its IUPAC name is [2-amino-5-[2-(4-methoxyphenyl)ethynyl]thiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[2-amino-5-[2-(4-methoxyphenyl)ethynyl]thiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID54583604
Molecular FormulaC23H21NO5S
Molecular Weight423.49 g/mol
Exact Mass423.11
IUPAC Name[2-amino-5-[2-(4-methoxyphenyl)ethynyl]thiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1ccc(C#Cc2cc(C(=O)c3cc(OC)c(OC)c(OC)c3)c(N)s2)cc1
InChIInChI=1S/C23H21NO5S/c1-26-16-8-5-14(6-9-16)7-10-17-13-18(23(24)30-17)21(25)15-11-19(27-2)22(29-4)20(12-15)28-3/h5-6,8-9,11-13H,24H2,1-4H3
InChIKeyYCWSKPOHJLXLAK-UHFFFAOYSA-N
XLogP4.00
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-amino-5-[2-(4-methoxyphenyl)ethynyl]thiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone with MolForge

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Related Compounds

[2-amino-5-[2-(4-methoxyphenyl)ethyl]thiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 54587503
2-(carbamoylamino)-5-[2-(4-methoxyphenyl)ethynyl]thiophene-3-carboxamide
CID 142840319
2-(carbamoylamino)-5-[2-(4-methoxyphenyl)ethynyl]thiophene-3-carboxylic acid
CID 91367020
(5-amino-1-benzothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 72737432
[1-(4-methoxyphenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 118708645
(4-methoxy-2-nitrophenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 11100097
(6-methoxy-1-benzofuran-2-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 46226723
[2-(4-methoxyphenyl)-5-methyl-1H-imidazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 141409878
[6-methoxy-3-(4-methoxyphenyl)-1-benzofuran-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 22592534
(3-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 10902719
(2-carbamoyl-5-methoxyphenyl) 3,4,5-trimethoxybenzoate
CID 18084445
(3-hydroxy-2,4-dimethoxyphenyl)-(4-methoxyphenyl)methanone
CID 56666166

Frequently Asked Questions

What is the IUPAC name of [2-amino-5-[2-(4-methoxyphenyl)ethynyl]thiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [2-amino-5-[2-(4-methoxyphenyl)ethynyl]thiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 54583604) is [2-amino-5-[2-(4-methoxyphenyl)ethynyl]thiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [2-amino-5-[2-(4-methoxyphenyl)ethynyl]thiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [2-amino-5-[2-(4-methoxyphenyl)ethynyl]thiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1ccc(C#Cc2cc(C(=O)c3cc(OC)c(OC)c(OC)c3)c(N)s2)cc1.
What is the InChIKey of [2-amino-5-[2-(4-methoxyphenyl)ethynyl]thiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is YCWSKPOHJLXLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5S/c1-26-16-8-5-14(6-9-16)7-10-17-13-18(23(24)30-17)21(25)15-11-19(27-2)22(29-4)20(12-15)28-3/h5-6,8-9,11-13H,24H2,1-4H3.
What are the key properties of [2-amino-5-[2-(4-methoxyphenyl)ethynyl]thiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
[2-amino-5-[2-(4-methoxyphenyl)ethynyl]thiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 423.49 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-[2-(4-methoxyphenyl)ethynyl]thiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 54583604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).