(2S)-2-[[4-(1-benzothiophen-3-yl)thiophen-3-yl]amino]-N-(cyanomethyl)-4-methylpentanamide

C20H21N3OS2 — CID 87715881

IUPAC(2S)-2-[[4-(1-benzothiophen-3-yl)thiophen-3-yl]amino]-N-(cyanomethyl)-4-methylpentanamide
SMILESCC(C)C[C@H](Nc1cscc1-c1csc2ccccc12)C(=O)NCC#N
InChIInChI=1S/C20H21N3OS2/c1-13(2)9-17(20(24)22-8-7-21)23-18-12-25-10-16(18)15-11-26-19-6-4-3-5-14(15)19/h3-6,10-13,17,23H,8-9H2,1-2H3,(H,22,24)/t17-/m0/s1
InChIKeyQPGFITHQOLICBS-KRWDZBQOSA-N
MW383.54 g/mol
LogP5.10
Rot. Bonds7

About (2S)-2-[[4-(1-benzothiophen-3-yl)thiophen-3-yl]amino]-N-(cyanomethyl)-4-methylpentanamide

(2S)-2-[[4-(1-benzothiophen-3-yl)thiophen-3-yl]amino]-N-(cyanomethyl)-4-methylpentanamide (PubChem CID 87715881) has the molecular formula C20H21N3OS2 and a molecular weight of 383.54 g/mol. Its IUPAC name is (2S)-2-[[4-(1-benzothiophen-3-yl)thiophen-3-yl]amino]-N-(cyanomethyl)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[4-(1-benzothiophen-3-yl)thiophen-3-yl]amino]-N-(cyanomethyl)-4-methylpentanamide
PubChem CID87715881
Molecular FormulaC20H21N3OS2
Molecular Weight383.54 g/mol
Exact Mass383.11
IUPAC Name(2S)-2-[[4-(1-benzothiophen-3-yl)thiophen-3-yl]amino]-N-(cyanomethyl)-4-methylpentanamide
SMILESCC(C)C[C@H](Nc1cscc1-c1csc2ccccc12)C(=O)NCC#N
InChIInChI=1S/C20H21N3OS2/c1-13(2)9-17(20(24)22-8-7-21)23-18-12-25-10-16(18)15-11-26-19-6-4-3-5-14(15)19/h3-6,10-13,17,23H,8-9H2,1-2H3,(H,22,24)/t17-/m0/s1
InChIKeyQPGFITHQOLICBS-KRWDZBQOSA-N
XLogP5.10
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.54
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(cyanomethyl)-2-[[4-(4-cyanophenyl)thiophen-3-yl]amino]-4-methylpentanamide
CID 87715780
(2S)-N-(cyanomethyl)-2-[[4-(5-fluoro-2-methylphenyl)thiophen-3-yl]amino]-4-methylpentanamide
CID 87715761
(2S)-N-(cyanomethyl)-2-[[4-[3-(hydroxymethyl)phenyl]thiophen-3-yl]amino]-4-methylpentanamide
CID 87715440
(2S)-N-(cyanomethyl)-2-[[4-(2,5-dimethoxyphenyl)thiophen-3-yl]amino]-4-methylpentanamide
CID 87716000
(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(3-propan-2-yloxyphenyl)thiophen-3-yl]amino]pentanamide
CID 87716088
2-[4-(1-benzothiophen-3-yl)phenyl]sulfanyl-N-(cyanomethyl)-4-methylpentanamide
CID 22235941
(2S)-2-[[4-(1,3-benzodioxol-5-yl)thiophen-3-yl]amino]-N-(cyanomethyl)-4-methylpentanamide
CID 87715915
methyl N-[3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate
CID 87926746
methyl 2-[[3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]amino]-2-oxoacetate
CID 87927140
(2R)-2-(1-benzothiophen-3-ylmethylamino)-4-methylpentanoic acid
CID 94550244
3-(1-benzothiophen-3-yl)-N-(cyanomethyl)-2-[(2,6-dimethylphenyl)carbamoylamino]propanamide
CID 87927479
(2S)-2-[(4-bromo-1,2-thiazol-5-yl)amino]-N-(cyanomethyl)-4-methylpentanamide
CID 86594562

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(1-benzothiophen-3-yl)thiophen-3-yl]amino]-N-(cyanomethyl)-4-methylpentanamide?
The IUPAC name of (2S)-2-[[4-(1-benzothiophen-3-yl)thiophen-3-yl]amino]-N-(cyanomethyl)-4-methylpentanamide (CID 87715881) is (2S)-2-[[4-(1-benzothiophen-3-yl)thiophen-3-yl]amino]-N-(cyanomethyl)-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[4-(1-benzothiophen-3-yl)thiophen-3-yl]amino]-N-(cyanomethyl)-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[4-(1-benzothiophen-3-yl)thiophen-3-yl]amino]-N-(cyanomethyl)-4-methylpentanamide is CC(C)C[C@H](Nc1cscc1-c1csc2ccccc12)C(=O)NCC#N.
What is the InChIKey of (2S)-2-[[4-(1-benzothiophen-3-yl)thiophen-3-yl]amino]-N-(cyanomethyl)-4-methylpentanamide?
The InChIKey is QPGFITHQOLICBS-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21N3OS2/c1-13(2)9-17(20(24)22-8-7-21)23-18-12-25-10-16(18)15-11-26-19-6-4-3-5-14(15)19/h3-6,10-13,17,23H,8-9H2,1-2H3,(H,22,24)/t17-/m0/s1.
What are the key properties of (2S)-2-[[4-(1-benzothiophen-3-yl)thiophen-3-yl]amino]-N-(cyanomethyl)-4-methylpentanamide?
(2S)-2-[[4-(1-benzothiophen-3-yl)thiophen-3-yl]amino]-N-(cyanomethyl)-4-methylpentanamide has a molecular weight of 383.54 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(1-benzothiophen-3-yl)thiophen-3-yl]amino]-N-(cyanomethyl)-4-methylpentanamide is sourced from PubChem (CID 87715881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).