(5-amino-1-benzothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methanone

C18H17NO4S — CID 72737432

IUPAC(5-amino-1-benzothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2cc3cc(N)ccc3s2)cc(OC)c1OC
InChIInChI=1S/C18H17NO4S/c1-21-13-7-11(8-14(22-2)18(13)23-3)17(20)16-9-10-6-12(19)4-5-15(10)24-16/h4-9H,19H2,1-3H3
InChIKeyVLKRUYISSBQNBB-UHFFFAOYSA-N
MW343.40 g/mol
LogP3.74
Rot. Bonds5

About (5-amino-1-benzothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methanone

(5-amino-1-benzothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 72737432) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is (5-amino-1-benzothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name(5-amino-1-benzothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methanone
PubChem CID72737432
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Name(5-amino-1-benzothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2cc3cc(N)ccc3s2)cc(OC)c1OC
InChIInChI=1S/C18H17NO4S/c1-21-13-7-11(8-14(22-2)18(13)23-3)17(20)16-9-10-6-12(19)4-5-15(10)24-16/h4-9H,19H2,1-3H3
InChIKeyVLKRUYISSBQNBB-UHFFFAOYSA-N
XLogP3.74
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-amino-1-benzothiophene-2-carbonyl chloride
CID 18523489
5-amino-N-hydroxy-1-benzothiophene-2-carboxamide;ethane
CID 143296605
fluoro 5-amino-1-benzothiophene-2-carboxylate
CID 142194565
(5-amino-7-methoxy-1-benzothiophen-2-yl)-(4-methoxyphenyl)methanone
CID 72735075
5-amino-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 61092431
methyl 5-[(5-amino-1-benzothiophene-2-carbonyl)amino]-1-benzothiophene-2-carboxylate
CID 155017798
5-amino-N-(2-methoxypropyl)-1-benzothiophene-2-carboxamide
CID 102694291
2-ethoxyethyl 5-amino-1-benzothiophene-2-carboxylate
CID 61308109
[2-amino-5-[2-(4-methoxyphenyl)ethynyl]thiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 54583604
[2-(4-aminophenyl)-1,3-oxazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 67120371
N-[(3,4,5-trimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 26445074
2-methylbutyl 5-amino-1-benzothiophene-2-carboxylate
CID 62105155

Frequently Asked Questions

What is the IUPAC name of (5-amino-1-benzothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of (5-amino-1-benzothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methanone (CID 72737432) is (5-amino-1-benzothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for (5-amino-1-benzothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for (5-amino-1-benzothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)c2cc3cc(N)ccc3s2)cc(OC)c1OC.
What is the InChIKey of (5-amino-1-benzothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is VLKRUYISSBQNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S/c1-21-13-7-11(8-14(22-2)18(13)23-3)17(20)16-9-10-6-12(19)4-5-15(10)24-16/h4-9H,19H2,1-3H3.
What are the key properties of (5-amino-1-benzothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methanone?
(5-amino-1-benzothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 343.40 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-1-benzothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 72737432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).