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

C13H15N3O2S — CID 107112859

IUPAC3-amino-N-(1-amino-1-oxopropan-2-yl)-7-methyl-1-benzothiophene-2-carboxamide
SMILESCc1cccc2c(N)c(C(=O)NC(C)C(N)=O)sc12
InChIInChI=1S/C13H15N3O2S/c1-6-4-3-5-8-9(14)11(19-10(6)8)13(18)16-7(2)12(15)17/h3-5,7H,14H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyBZUQHMKTWPWCIP-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.40
Rot. Bonds3

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

3-amino-N-(1-amino-1-oxopropan-2-yl)-7-methyl-1-benzothiophene-2-carboxamide (PubChem CID 107112859) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 3-amino-N-(1-amino-1-oxopropan-2-yl)-7-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-(1-amino-1-oxopropan-2-yl)-7-methyl-1-benzothiophene-2-carboxamide
PubChem CID107112859
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name3-amino-N-(1-amino-1-oxopropan-2-yl)-7-methyl-1-benzothiophene-2-carboxamide
SMILESCc1cccc2c(N)c(C(=O)NC(C)C(N)=O)sc12
InChIInChI=1S/C13H15N3O2S/c1-6-4-3-5-8-9(14)11(19-10(6)8)13(18)16-7(2)12(15)17/h3-5,7H,14H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyBZUQHMKTWPWCIP-UHFFFAOYSA-N
XLogP1.40
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-7-methyl-1-benzothiophene-2-carboxamide
CID 107112937
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-(1,3-dihydroxypropan-2-yl)-7-methyl-1-benzothiophene-2-carboxamide
CID 107113207
3-amino-N,7-dimethyl-1-benzothiophene-2-carboxamide
CID 107112750
3-amino-N-(1-cyclopropylpropan-2-yl)-7-methyl-1-benzothiophene-2-carboxamide
CID 107113119
3-amino-7-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 107113171
3-amino-7-methyl-N-(2-methylsulfanylpropyl)-1-benzothiophene-2-carboxamide
CID 107113570
5-amino-N-(1-amino-1-oxopropan-2-yl)thieno[2,3-c]pyridazine-6-carboxamide
CID 80519148
3-amino-N-(4-chlorophenyl)-7-methyl-1-benzothiophene-2-carboxamide
CID 107112776
3-amino-7-methyl-N-(2-methylcyclopropyl)-1-benzothiophene-2-carboxamide
CID 107113001

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1-amino-1-oxopropan-2-yl)-7-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-N-(1-amino-1-oxopropan-2-yl)-7-methyl-1-benzothiophene-2-carboxamide (CID 107112859) is 3-amino-N-(1-amino-1-oxopropan-2-yl)-7-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-N-(1-amino-1-oxopropan-2-yl)-7-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-N-(1-amino-1-oxopropan-2-yl)-7-methyl-1-benzothiophene-2-carboxamide is Cc1cccc2c(N)c(C(=O)NC(C)C(N)=O)sc12.
What is the InChIKey of 3-amino-N-(1-amino-1-oxopropan-2-yl)-7-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is BZUQHMKTWPWCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-6-4-3-5-8-9(14)11(19-10(6)8)13(18)16-7(2)12(15)17/h3-5,7H,14H2,1-2H3,(H2,15,17)(H,16,18).
What are the key properties of 3-amino-N-(1-amino-1-oxopropan-2-yl)-7-methyl-1-benzothiophene-2-carboxamide?
3-amino-N-(1-amino-1-oxopropan-2-yl)-7-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 277.35 g/mol, XLogP of 1.40, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1-amino-1-oxopropan-2-yl)-7-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 107112859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).