2-[(5,6-dimethoxy-1-benzothiophene-2-carbonyl)-(4-methylpentyl)amino]acetic acid

C19H25NO5S — CID 147393696

IUPAC2-[(5,6-dimethoxy-1-benzothiophene-2-carbonyl)-(4-methylpentyl)amino]acetic acid
SMILESCOc1cc2cc(C(=O)N(CCCC(C)C)CC(=O)O)sc2cc1OC
InChIInChI=1S/C19H25NO5S/c1-12(2)6-5-7-20(11-18(21)22)19(23)17-9-13-8-14(24-3)15(25-4)10-16(13)26-17/h8-10,12H,5-7,11H2,1-4H3,(H,21,22)
InChIKeyDNJQXVYSKQJLAV-UHFFFAOYSA-N
MW379.48 g/mol
LogP3.88
Rot. Bonds9

About 2-[(5,6-dimethoxy-1-benzothiophene-2-carbonyl)-(4-methylpentyl)amino]acetic acid

2-[(5,6-dimethoxy-1-benzothiophene-2-carbonyl)-(4-methylpentyl)amino]acetic acid (PubChem CID 147393696) has the molecular formula C19H25NO5S and a molecular weight of 379.48 g/mol. Its IUPAC name is 2-[(5,6-dimethoxy-1-benzothiophene-2-carbonyl)-(4-methylpentyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(5,6-dimethoxy-1-benzothiophene-2-carbonyl)-(4-methylpentyl)amino]acetic acid
PubChem CID147393696
Molecular FormulaC19H25NO5S
Molecular Weight379.48 g/mol
Exact Mass379.15
IUPAC Name2-[(5,6-dimethoxy-1-benzothiophene-2-carbonyl)-(4-methylpentyl)amino]acetic acid
SMILESCOc1cc2cc(C(=O)N(CCCC(C)C)CC(=O)O)sc2cc1OC
InChIInChI=1S/C19H25NO5S/c1-12(2)6-5-7-20(11-18(21)22)19(23)17-9-13-8-14(24-3)15(25-4)10-16(13)26-17/h8-10,12H,5-7,11H2,1-4H3,(H,21,22)
InChIKeyDNJQXVYSKQJLAV-UHFFFAOYSA-N
XLogP3.88
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(diethylamino)ethyl-(6-methoxy-1-benzothiophene-2-carbonyl)amino]acetic acid
CID 171781597
2-[2-methoxyethyl-(5-nitro-1-benzothiophene-2-carbonyl)amino]acetic acid
CID 119189388
2-[2-methylpropyl(thieno[3,2-b]thiophene-5-carbonyl)amino]acetic acid
CID 80733670
4-[5-(3-hydroxypropoxy)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531531
1-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-methylsulfinylethanone
CID 45104331
2-[2-methoxyethyl(thieno[3,2-b]thiophene-5-carbonyl)amino]acetic acid
CID 80733581
2-[(4,5-dimethylthiophene-2-carbonyl)-(2-methoxyethyl)amino]acetic acid
CID 54969489
(2S)-4-(5-methoxy-6-methylsulfanyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid
CID 134391994
methyl 2-[2-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-oxoethyl]pentanoate
CID 134392012
1-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-ethylpentane-1,4-dione
CID 134391878
(2S)-4-[6-(6-bromohexoxy)-5-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531487
4-[5-[3-[[2-(3-carboxybutanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531667

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethoxy-1-benzothiophene-2-carbonyl)-(4-methylpentyl)amino]acetic acid?
The IUPAC name of 2-[(5,6-dimethoxy-1-benzothiophene-2-carbonyl)-(4-methylpentyl)amino]acetic acid (CID 147393696) is 2-[(5,6-dimethoxy-1-benzothiophene-2-carbonyl)-(4-methylpentyl)amino]acetic acid.
What is the SMILES notation for 2-[(5,6-dimethoxy-1-benzothiophene-2-carbonyl)-(4-methylpentyl)amino]acetic acid?
The canonical SMILES for 2-[(5,6-dimethoxy-1-benzothiophene-2-carbonyl)-(4-methylpentyl)amino]acetic acid is COc1cc2cc(C(=O)N(CCCC(C)C)CC(=O)O)sc2cc1OC.
What is the InChIKey of 2-[(5,6-dimethoxy-1-benzothiophene-2-carbonyl)-(4-methylpentyl)amino]acetic acid?
The InChIKey is DNJQXVYSKQJLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5S/c1-12(2)6-5-7-20(11-18(21)22)19(23)17-9-13-8-14(24-3)15(25-4)10-16(13)26-17/h8-10,12H,5-7,11H2,1-4H3,(H,21,22).
What are the key properties of 2-[(5,6-dimethoxy-1-benzothiophene-2-carbonyl)-(4-methylpentyl)amino]acetic acid?
2-[(5,6-dimethoxy-1-benzothiophene-2-carbonyl)-(4-methylpentyl)amino]acetic acid has a molecular weight of 379.48 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethoxy-1-benzothiophene-2-carbonyl)-(4-methylpentyl)amino]acetic acid is sourced from PubChem (CID 147393696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).