1-[3,4-diamino-5-(3,4,5-trimethoxybenzoyl)thieno[2,3-b]thiophen-2-yl]ethanone

C18H18N2O5S2 — CID 57149752

IUPAC1-[3,4-diamino-5-(3,4,5-trimethoxybenzoyl)thieno[2,3-b]thiophen-2-yl]ethanone
SMILESCOc1cc(C(=O)c2sc3sc(C(C)=O)c(N)c3c2N)cc(OC)c1OC
InChIInChI=1S/C18H18N2O5S2/c1-7(21)16-12(19)11-13(20)17(27-18(11)26-16)14(22)8-5-9(23-2)15(25-4)10(6-8)24-3/h5-6H,19-20H2,1-4H3
InChIKeyMUYVEEZXYKLTNZ-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.59
Rot. Bonds6

About 1-[3,4-diamino-5-(3,4,5-trimethoxybenzoyl)thieno[2,3-b]thiophen-2-yl]ethanone

1-[3,4-diamino-5-(3,4,5-trimethoxybenzoyl)thieno[2,3-b]thiophen-2-yl]ethanone (PubChem CID 57149752) has the molecular formula C18H18N2O5S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 1-[3,4-diamino-5-(3,4,5-trimethoxybenzoyl)thieno[2,3-b]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[3,4-diamino-5-(3,4,5-trimethoxybenzoyl)thieno[2,3-b]thiophen-2-yl]ethanone
PubChem CID57149752
Molecular FormulaC18H18N2O5S2
Molecular Weight406.49 g/mol
Exact Mass406.07
IUPAC Name1-[3,4-diamino-5-(3,4,5-trimethoxybenzoyl)thieno[2,3-b]thiophen-2-yl]ethanone
SMILESCOc1cc(C(=O)c2sc3sc(C(C)=O)c(N)c3c2N)cc(OC)c1OC
InChIInChI=1S/C18H18N2O5S2/c1-7(21)16-12(19)11-13(20)17(27-18(11)26-16)14(22)8-5-9(23-2)15(25-4)10(6-8)24-3/h5-6H,19-20H2,1-4H3
InChIKeyMUYVEEZXYKLTNZ-UHFFFAOYSA-N
XLogP3.59
TPSA113.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-(3,4-diamino-5-benzoylthieno[2,3-b]thiophen-2-yl)ethanone
CID 57149764
(3-amino-6-propan-2-yl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridin-2-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 57149622
(5-amino-1-benzothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 72737432
methyl 3-amino-2-(4-methoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-5-carboxylate
CID 90469290
(3-phenyl-1-benzothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 50907273
N'-acetyl-3,4,5-trimethoxybenzohydrazide
CID 913637
(3-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 10902719
[2-amino-5-[2-(4-methoxyphenyl)ethyl]thiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 54587503
[2-amino-5-[2-(4-methoxyphenyl)ethynyl]thiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 54583604
2-(3,4,5-trimethoxyphenyl)prop-2-enoyl chloride
CID 175261663
(5-amino-1H-pyrazol-4-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 14674009
(2,4-dihydroxyphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 18004169

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-diamino-5-(3,4,5-trimethoxybenzoyl)thieno[2,3-b]thiophen-2-yl]ethanone?
The IUPAC name of 1-[3,4-diamino-5-(3,4,5-trimethoxybenzoyl)thieno[2,3-b]thiophen-2-yl]ethanone (CID 57149752) is 1-[3,4-diamino-5-(3,4,5-trimethoxybenzoyl)thieno[2,3-b]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[3,4-diamino-5-(3,4,5-trimethoxybenzoyl)thieno[2,3-b]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[3,4-diamino-5-(3,4,5-trimethoxybenzoyl)thieno[2,3-b]thiophen-2-yl]ethanone is COc1cc(C(=O)c2sc3sc(C(C)=O)c(N)c3c2N)cc(OC)c1OC.
What is the InChIKey of 1-[3,4-diamino-5-(3,4,5-trimethoxybenzoyl)thieno[2,3-b]thiophen-2-yl]ethanone?
The InChIKey is MUYVEEZXYKLTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S2/c1-7(21)16-12(19)11-13(20)17(27-18(11)26-16)14(22)8-5-9(23-2)15(25-4)10(6-8)24-3/h5-6H,19-20H2,1-4H3.
What are the key properties of 1-[3,4-diamino-5-(3,4,5-trimethoxybenzoyl)thieno[2,3-b]thiophen-2-yl]ethanone?
1-[3,4-diamino-5-(3,4,5-trimethoxybenzoyl)thieno[2,3-b]thiophen-2-yl]ethanone has a molecular weight of 406.49 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-diamino-5-(3,4,5-trimethoxybenzoyl)thieno[2,3-b]thiophen-2-yl]ethanone is sourced from PubChem (CID 57149752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).