3-amino-N-(1,3-dihydroxypropan-2-yl)-7-methyl-1-benzothiophene-2-carboxamide

C13H16N2O3S — CID 107113207

IUPAC3-amino-N-(1,3-dihydroxypropan-2-yl)-7-methyl-1-benzothiophene-2-carboxamide
SMILESCc1cccc2c(N)c(C(=O)NC(CO)CO)sc12
InChIInChI=1S/C13H16N2O3S/c1-7-3-2-4-9-10(14)12(19-11(7)9)13(18)15-8(5-16)6-17/h2-4,8,16-17H,5-6,14H2,1H3,(H,15,18)
InChIKeyTUDVRRUXFUCVKQ-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.87
Rot. Bonds4

About 3-amino-N-(1,3-dihydroxypropan-2-yl)-7-methyl-1-benzothiophene-2-carboxamide

3-amino-N-(1,3-dihydroxypropan-2-yl)-7-methyl-1-benzothiophene-2-carboxamide (PubChem CID 107113207) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 3-amino-N-(1,3-dihydroxypropan-2-yl)-7-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-(1,3-dihydroxypropan-2-yl)-7-methyl-1-benzothiophene-2-carboxamide
PubChem CID107113207
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name3-amino-N-(1,3-dihydroxypropan-2-yl)-7-methyl-1-benzothiophene-2-carboxamide
SMILESCc1cccc2c(N)c(C(=O)NC(CO)CO)sc12
InChIInChI=1S/C13H16N2O3S/c1-7-3-2-4-9-10(14)12(19-11(7)9)13(18)15-8(5-16)6-17/h2-4,8,16-17H,5-6,14H2,1H3,(H,15,18)
InChIKeyTUDVRRUXFUCVKQ-UHFFFAOYSA-N
XLogP0.87
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-(4-hydroxybutan-2-yl)-7-methyl-1-benzothiophene-2-carboxamide
CID 107113474
3-amino-7-methyl-N-pentan-2-yl-1-benzothiophene-2-carboxamide
CID 107112763
3-amino-7-methyl-N-(4-methylpentan-2-yl)-1-benzothiophene-2-carboxamide
CID 107112841
3-amino-N-(1-amino-1-oxopropan-2-yl)-7-methyl-1-benzothiophene-2-carboxamide
CID 107112859
3-amino-N,7-dimethyl-1-benzothiophene-2-carboxamide
CID 107112750
3-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-7-methyl-1-benzothiophene-2-carboxamide
CID 107112937
3-amino-N-(1-cyclopropylpropan-2-yl)-7-methyl-1-benzothiophene-2-carboxamide
CID 107113119
3-amino-N-(4-hydroxy-2-methylbutan-2-yl)-7-methyl-1-benzothiophene-2-carboxamide
CID 107113658
3-amino-N-(5-hydroxypentyl)-7-methyl-1-benzothiophene-2-carboxamide
CID 107323888
3-amino-7-methyl-N-(3-methylsulfonylpropyl)-1-benzothiophene-2-carboxamide
CID 107112968
3-amino-7-methyl-N-(2-methylsulfanylpropyl)-1-benzothiophene-2-carboxamide
CID 107113570
3-amino-7-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 107113171

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1,3-dihydroxypropan-2-yl)-7-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-N-(1,3-dihydroxypropan-2-yl)-7-methyl-1-benzothiophene-2-carboxamide (CID 107113207) is 3-amino-N-(1,3-dihydroxypropan-2-yl)-7-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-N-(1,3-dihydroxypropan-2-yl)-7-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-N-(1,3-dihydroxypropan-2-yl)-7-methyl-1-benzothiophene-2-carboxamide is Cc1cccc2c(N)c(C(=O)NC(CO)CO)sc12.
What is the InChIKey of 3-amino-N-(1,3-dihydroxypropan-2-yl)-7-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is TUDVRRUXFUCVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-7-3-2-4-9-10(14)12(19-11(7)9)13(18)15-8(5-16)6-17/h2-4,8,16-17H,5-6,14H2,1H3,(H,15,18).
What are the key properties of 3-amino-N-(1,3-dihydroxypropan-2-yl)-7-methyl-1-benzothiophene-2-carboxamide?
3-amino-N-(1,3-dihydroxypropan-2-yl)-7-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 280.35 g/mol, XLogP of 0.87, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1,3-dihydroxypropan-2-yl)-7-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 107113207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).