(2S)-2-amino-N-[(4-chlorothiophen-2-yl)-formamido-oxo-λ6-sulfanylidene]-4-methylpentanamide

C11H16ClN3O3S2 — CID 177035504

IUPAC(2S)-2-amino-N-[(4-chlorothiophen-2-yl)-formamido-oxo-λ6-sulfanylidene]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)N=S(=O)(NC=O)c1cc(Cl)cs1
InChIInChI=1S/C11H16ClN3O3S2/c1-7(2)3-9(13)11(17)15-20(18,14-6-16)10-4-8(12)5-19-10/h4-7,9H,3,13H2,1-2H3,(H,14,15,16,17,18)/t9-,20?/m0/s1
InChIKeyJCUNNJJWYWLYMW-KMYGYIBBSA-N
MW337.85 g/mol
LogP1.79
Rot. Bonds6

About (2S)-2-amino-N-[(4-chlorothiophen-2-yl)-formamido-oxo-λ6-sulfanylidene]-4-methylpentanamide

(2S)-2-amino-N-[(4-chlorothiophen-2-yl)-formamido-oxo-λ6-sulfanylidene]-4-methylpentanamide (PubChem CID 177035504) has the molecular formula C11H16ClN3O3S2 and a molecular weight of 337.85 g/mol. Its IUPAC name is (2S)-2-amino-N-[(4-chlorothiophen-2-yl)-formamido-oxo-λ6-sulfanylidene]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(4-chlorothiophen-2-yl)-formamido-oxo-λ6-sulfanylidene]-4-methylpentanamide
PubChem CID177035504
Molecular FormulaC11H16ClN3O3S2
Molecular Weight337.85 g/mol
Exact Mass337.03
IUPAC Name(2S)-2-amino-N-[(4-chlorothiophen-2-yl)-formamido-oxo-λ6-sulfanylidene]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)N=S(=O)(NC=O)c1cc(Cl)cs1
InChIInChI=1S/C11H16ClN3O3S2/c1-7(2)3-9(13)11(17)15-20(18,14-6-16)10-4-8(12)5-19-10/h4-7,9H,3,13H2,1-2H3,(H,14,15,16,17,18)/t9-,20?/m0/s1
InChIKeyJCUNNJJWYWLYMW-KMYGYIBBSA-N
XLogP1.79
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[[N-[(2S)-2-amino-4-methylpentanoyl]-S-(4-chlorothiophen-2-yl)sulfonimidoyl]amino]-4-oxobutanoic acid
CID 177035694
3-amino-5-methylhexan-2-one;N-[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]formamide;methanamine
CID 177035634
(2S)-2-amino-N-[(4-chlorothiophen-2-yl)-[[2-(4-cyanophenyl)acetyl]amino]-oxo-λ6-sulfanylidene]-4-methylpentanamide
CID 177035484
2-amino-N-[(4-chlorothiophen-2-yl)-oxo-[[2-(2H-tetrazol-5-yl)acetyl]amino]-λ6-sulfanylidene]-4-methylpentanamide
CID 177035452
3-amino-5-methylhexan-2-one;N-[(5-chlorothiophen-3-yl)-methylidene-oxo-λ6-sulfanyl]formamide;ethane
CID 177035473
tert-butyl 4-[[S-(4-chlorothiophen-2-yl)-N-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]sulfonimidoyl]amino]-4-oxobutanoate
CID 177035461
(2S)-2-amino-N-(amino-oxo-phenyl-λ6-sulfanylidene)-4-methylpentanamide
CID 156530582
(2S)-2-amino-N-[amino-oxo-(5-propan-2-ylthiophen-2-yl)-λ6-sulfanylidene]-4-methylpentanamide
CID 156531215
(2S)-2,4-diamino-N-[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]butanamide
CID 177035556
N-[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]propanamide
CID 177035640
[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]urea
CID 177035502
2-[[(4-chlorothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122073346

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(4-chlorothiophen-2-yl)-formamido-oxo-λ6-sulfanylidene]-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[(4-chlorothiophen-2-yl)-formamido-oxo-λ6-sulfanylidene]-4-methylpentanamide (CID 177035504) is (2S)-2-amino-N-[(4-chlorothiophen-2-yl)-formamido-oxo-λ6-sulfanylidene]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[(4-chlorothiophen-2-yl)-formamido-oxo-λ6-sulfanylidene]-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[(4-chlorothiophen-2-yl)-formamido-oxo-λ6-sulfanylidene]-4-methylpentanamide is CC(C)C[C@H](N)C(=O)N=S(=O)(NC=O)c1cc(Cl)cs1.
What is the InChIKey of (2S)-2-amino-N-[(4-chlorothiophen-2-yl)-formamido-oxo-λ6-sulfanylidene]-4-methylpentanamide?
The InChIKey is JCUNNJJWYWLYMW-KMYGYIBBSA-N. The full InChI is InChI=1S/C11H16ClN3O3S2/c1-7(2)3-9(13)11(17)15-20(18,14-6-16)10-4-8(12)5-19-10/h4-7,9H,3,13H2,1-2H3,(H,14,15,16,17,18)/t9-,20?/m0/s1.
What are the key properties of (2S)-2-amino-N-[(4-chlorothiophen-2-yl)-formamido-oxo-λ6-sulfanylidene]-4-methylpentanamide?
(2S)-2-amino-N-[(4-chlorothiophen-2-yl)-formamido-oxo-λ6-sulfanylidene]-4-methylpentanamide has a molecular weight of 337.85 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(4-chlorothiophen-2-yl)-formamido-oxo-λ6-sulfanylidene]-4-methylpentanamide is sourced from PubChem (CID 177035504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).