4-amino-3-methoxy-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide

C14H22N2O2S — CID 120593339

IUPAC4-amino-3-methoxy-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
SMILESCOC(CN)CC(=O)Nc1sc2c(c1C)CCCC2
InChIInChI=1S/C14H22N2O2S/c1-9-11-5-3-4-6-12(11)19-14(9)16-13(17)7-10(8-15)18-2/h10H,3-8,15H2,1-2H3,(H,16,17)
InChIKeyABLYWSNVMLNJKB-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.24
Rot. Bonds5

About 4-amino-3-methoxy-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide

4-amino-3-methoxy-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide (PubChem CID 120593339) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 4-amino-3-methoxy-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide.

Molecular Properties

Compound Name4-amino-3-methoxy-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
PubChem CID120593339
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name4-amino-3-methoxy-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
SMILESCOC(CN)CC(=O)Nc1sc2c(c1C)CCCC2
InChIInChI=1S/C14H22N2O2S/c1-9-11-5-3-4-6-12(11)19-14(9)16-13(17)7-10(8-15)18-2/h10H,3-8,15H2,1-2H3,(H,16,17)
InChIKeyABLYWSNVMLNJKB-UHFFFAOYSA-N
XLogP2.24
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanamide;hydrochloride
CID 120563386
2-(cyclopropylmethylamino)-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 119803404
2-amino-3-methyl-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanamide
CID 119803418
(2S)-2-amino-4-methyl-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanamide
CID 119803436
ethyl 2-[(4-amino-3-methylbutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 81084186
methyl 2-[(2-aminoacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 39177869
2-(3-methylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 741163
(2S,5R)-5-(aminomethyl)-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxolane-2-carboxamide;hydrochloride
CID 120794901
(2S)-2-amino-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylpropanamide
CID 119334898
2-amino-2-methyl-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanamide;hydrochloride
CID 119803433
4-amino-3-methoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 103156755
4-amino-3-methoxy-N-[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]butanamide
CID 120593773

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methoxy-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide?
The IUPAC name of 4-amino-3-methoxy-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide (CID 120593339) is 4-amino-3-methoxy-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide.
What is the SMILES notation for 4-amino-3-methoxy-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide?
The canonical SMILES for 4-amino-3-methoxy-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide is COC(CN)CC(=O)Nc1sc2c(c1C)CCCC2.
What is the InChIKey of 4-amino-3-methoxy-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide?
The InChIKey is ABLYWSNVMLNJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-9-11-5-3-4-6-12(11)19-14(9)16-13(17)7-10(8-15)18-2/h10H,3-8,15H2,1-2H3,(H,16,17).
What are the key properties of 4-amino-3-methoxy-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide?
4-amino-3-methoxy-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide has a molecular weight of 282.41 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methoxy-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide is sourced from PubChem (CID 120593339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).