(6S)-6-tert-butyl-2-[(2-cyanoacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C16H21N3O2S — CID 100804713

IUPAC(6S)-6-tert-butyl-2-[(2-cyanoacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CC#N)c2C(N)=O)C1
InChIInChI=1S/C16H21N3O2S/c1-16(2,3)9-4-5-10-11(8-9)22-15(13(10)14(18)21)19-12(20)6-7-17/h9H,4-6,8H2,1-3H3,(H2,18,21)(H,19,20)/t9-/m0/s1
InChIKeyMTMMQABGNFSJPY-VIFPVBQESA-N
MW319.43 g/mol
LogP2.85
Rot. Bonds3

About (6S)-6-tert-butyl-2-[(2-cyanoacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6S)-6-tert-butyl-2-[(2-cyanoacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 100804713) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is (6S)-6-tert-butyl-2-[(2-cyanoacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6S)-6-tert-butyl-2-[(2-cyanoacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID100804713
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name(6S)-6-tert-butyl-2-[(2-cyanoacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CC#N)c2C(N)=O)C1
InChIInChI=1S/C16H21N3O2S/c1-16(2,3)9-4-5-10-11(8-9)22-15(13(10)14(18)21)19-12(20)6-7-17/h9H,4-6,8H2,1-3H3,(H2,18,21)(H,19,20)/t9-/m0/s1
InChIKeyMTMMQABGNFSJPY-VIFPVBQESA-N
XLogP2.85
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6S)-6-tert-butyl-2-[(2-cyanoacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

6-tert-butyl-2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5014259
(6S)-2-[(2-cyanoacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 93206197
6-tert-butyl-2-(3-chloropropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4695051
4-[(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate
CID 3675339
6-tert-butyl-2-(3-cyclopentylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3607675
methyl N-[(6S)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate
CID 873759
6-tert-butyl-2-[(2,2,2-trichloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5154373
6-tert-butyl-2-[[2-(4-nitrophenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4626141
(6S)-2-benzamido-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1221299
(6S)-6-tert-butyl-2-[[2-(4-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 124522917
(6R)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 51608392
N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxolane-2-carboxamide
CID 2861939

Frequently Asked Questions

What is the IUPAC name of (6S)-6-tert-butyl-2-[(2-cyanoacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6S)-6-tert-butyl-2-[(2-cyanoacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 100804713) is (6S)-6-tert-butyl-2-[(2-cyanoacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6S)-6-tert-butyl-2-[(2-cyanoacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6S)-6-tert-butyl-2-[(2-cyanoacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CC#N)c2C(N)=O)C1.
What is the InChIKey of (6S)-6-tert-butyl-2-[(2-cyanoacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is MTMMQABGNFSJPY-VIFPVBQESA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-16(2,3)9-4-5-10-11(8-9)22-15(13(10)14(18)21)19-12(20)6-7-17/h9H,4-6,8H2,1-3H3,(H2,18,21)(H,19,20)/t9-/m0/s1.
What are the key properties of (6S)-6-tert-butyl-2-[(2-cyanoacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6S)-6-tert-butyl-2-[(2-cyanoacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 319.43 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-tert-butyl-2-[(2-cyanoacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 100804713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).