2-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide

C12H15N3OS — CID 110460122

IUPAC2-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
SMILESCC(N)C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C12H15N3OS/c1-7(14)11(16)15-12-9(6-13)8-4-2-3-5-10(8)17-12/h7H,2-5,14H2,1H3,(H,15,16)
InChIKeyUTKYVMFYFDPNTR-UHFFFAOYSA-N
MW249.34 g/mol
LogP1.78
Rot. Bonds2

About 2-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide

2-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide (PubChem CID 110460122) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 2-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide.

Molecular Properties

Compound Name2-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
PubChem CID110460122
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name2-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
SMILESCC(N)C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C12H15N3OS/c1-7(14)11(16)15-12-9(6-13)8-4-2-3-5-10(8)17-12/h7H,2-5,14H2,1H3,(H,15,16)
InChIKeyUTKYVMFYFDPNTR-UHFFFAOYSA-N
XLogP1.78
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pentanamide
CID 61260035
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methoxypropanamide
CID 113225461
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-propan-2-ylsulfonylpropanamide
CID 71888451
2-(aminomethyl)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-methylbutanamide
CID 65229189
(2R)-2-amino-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 54996206
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
2-(aminomethyl)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)butanamide
CID 65229188
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(ethylamino)-2-methylpropanamide
CID 62839281
N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-hydroxybutyl(methyl)amino]propanamide
CID 111496764
2-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylacetamide
CID 71300013
3-[[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]amino]benzamide
CID 18126694

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide?
The IUPAC name of 2-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide (CID 110460122) is 2-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide.
What is the SMILES notation for 2-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide?
The canonical SMILES for 2-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide is CC(N)C(=O)Nc1sc2c(c1C#N)CCCC2.
What is the InChIKey of 2-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide?
The InChIKey is UTKYVMFYFDPNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-7(14)11(16)15-12-9(6-13)8-4-2-3-5-10(8)17-12/h7H,2-5,14H2,1H3,(H,15,16).
What are the key properties of 2-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide?
2-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide has a molecular weight of 249.34 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide is sourced from PubChem (CID 110460122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).