2-amino-N-[(4-chlorothiophen-2-yl)-oxo-[[2-(2H-tetrazol-5-yl)acetyl]amino]-λ6-sulfanylidene]-4-methylpentanamide

C13H18ClN7O3S2 — CID 177035452

IUPAC2-amino-N-[(4-chlorothiophen-2-yl)-oxo-[[2-(2H-tetrazol-5-yl)acetyl]amino]-λ6-sulfanylidene]-4-methylpentanamide
SMILESCC(C)CC(N)C(=O)N=S(=O)(NC(=O)Cc1nn[nH]n1)c1cc(Cl)cs1
InChIInChI=1S/C13H18ClN7O3S2/c1-7(2)3-9(15)13(23)19-26(24,12-4-8(14)6-25-12)18-11(22)5-10-16-20-21-17-10/h4,6-7,9H,3,5,15H2,1-2H3,(H,16,17,20,21)(H,18,19,22,23,24)
InChIKeyJTBICBIVXGNWKJ-UHFFFAOYSA-N
MW419.92 g/mol
LogP0.92
Rot. Bonds7

About 2-amino-N-[(4-chlorothiophen-2-yl)-oxo-[[2-(2H-tetrazol-5-yl)acetyl]amino]-λ6-sulfanylidene]-4-methylpentanamide

2-amino-N-[(4-chlorothiophen-2-yl)-oxo-[[2-(2H-tetrazol-5-yl)acetyl]amino]-λ6-sulfanylidene]-4-methylpentanamide (PubChem CID 177035452) has the molecular formula C13H18ClN7O3S2 and a molecular weight of 419.92 g/mol. Its IUPAC name is 2-amino-N-[(4-chlorothiophen-2-yl)-oxo-[[2-(2H-tetrazol-5-yl)acetyl]amino]-λ6-sulfanylidene]-4-methylpentanamide.

Molecular Properties

Compound Name2-amino-N-[(4-chlorothiophen-2-yl)-oxo-[[2-(2H-tetrazol-5-yl)acetyl]amino]-λ6-sulfanylidene]-4-methylpentanamide
PubChem CID177035452
Molecular FormulaC13H18ClN7O3S2
Molecular Weight419.92 g/mol
Exact Mass419.06
IUPAC Name2-amino-N-[(4-chlorothiophen-2-yl)-oxo-[[2-(2H-tetrazol-5-yl)acetyl]amino]-λ6-sulfanylidene]-4-methylpentanamide
SMILESCC(C)CC(N)C(=O)N=S(=O)(NC(=O)Cc1nn[nH]n1)c1cc(Cl)cs1
InChIInChI=1S/C13H18ClN7O3S2/c1-7(2)3-9(15)13(23)19-26(24,12-4-8(14)6-25-12)18-11(22)5-10-16-20-21-17-10/h4,6-7,9H,3,5,15H2,1-2H3,(H,16,17,20,21)(H,18,19,22,23,24)
InChIKeyJTBICBIVXGNWKJ-UHFFFAOYSA-N
XLogP0.92
TPSA156.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.92
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-amino-N-[(4-chlorothiophen-2-yl)-[[2-(4-cyanophenyl)acetyl]amino]-oxo-λ6-sulfanylidene]-4-methylpentanamide
CID 177035484
3-amino-4-[[N-[(2S)-2-amino-4-methylpentanoyl]-S-(4-chlorothiophen-2-yl)sulfonimidoyl]amino]-4-oxobutanoic acid
CID 177035694
(2S)-2-amino-N-[(4-chlorothiophen-2-yl)-formamido-oxo-λ6-sulfanylidene]-4-methylpentanamide
CID 177035504
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
3-amino-5-methylhexan-2-one;N-[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]formamide;methanamine
CID 177035634
N-[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]propanamide
CID 177035640
[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]urea
CID 177035502
(2S)-2-amino-N-(amino-oxo-phenyl-λ6-sulfanylidene)-4-methylpentanamide
CID 156530582
(2S)-2,4-diamino-N-[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]butanamide
CID 177035556
1-(4-chlorothiophen-2-yl)-N-(2H-tetrazol-5-ylmethyl)methanamine
CID 79420178
(2S)-2-amino-N-[amino-oxo-(5-propan-2-ylthiophen-2-yl)-λ6-sulfanylidene]-4-methylpentanamide
CID 156531215
N-(3-chloro-4-fluorophenyl)-2-(2H-tetrazol-5-yl)acetamide
CID 2799348

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(4-chlorothiophen-2-yl)-oxo-[[2-(2H-tetrazol-5-yl)acetyl]amino]-λ6-sulfanylidene]-4-methylpentanamide?
The IUPAC name of 2-amino-N-[(4-chlorothiophen-2-yl)-oxo-[[2-(2H-tetrazol-5-yl)acetyl]amino]-λ6-sulfanylidene]-4-methylpentanamide (CID 177035452) is 2-amino-N-[(4-chlorothiophen-2-yl)-oxo-[[2-(2H-tetrazol-5-yl)acetyl]amino]-λ6-sulfanylidene]-4-methylpentanamide.
What is the SMILES notation for 2-amino-N-[(4-chlorothiophen-2-yl)-oxo-[[2-(2H-tetrazol-5-yl)acetyl]amino]-λ6-sulfanylidene]-4-methylpentanamide?
The canonical SMILES for 2-amino-N-[(4-chlorothiophen-2-yl)-oxo-[[2-(2H-tetrazol-5-yl)acetyl]amino]-λ6-sulfanylidene]-4-methylpentanamide is CC(C)CC(N)C(=O)N=S(=O)(NC(=O)Cc1nn[nH]n1)c1cc(Cl)cs1.
What is the InChIKey of 2-amino-N-[(4-chlorothiophen-2-yl)-oxo-[[2-(2H-tetrazol-5-yl)acetyl]amino]-λ6-sulfanylidene]-4-methylpentanamide?
The InChIKey is JTBICBIVXGNWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN7O3S2/c1-7(2)3-9(15)13(23)19-26(24,12-4-8(14)6-25-12)18-11(22)5-10-16-20-21-17-10/h4,6-7,9H,3,5,15H2,1-2H3,(H,16,17,20,21)(H,18,19,22,23,24).
What are the key properties of 2-amino-N-[(4-chlorothiophen-2-yl)-oxo-[[2-(2H-tetrazol-5-yl)acetyl]amino]-λ6-sulfanylidene]-4-methylpentanamide?
2-amino-N-[(4-chlorothiophen-2-yl)-oxo-[[2-(2H-tetrazol-5-yl)acetyl]amino]-λ6-sulfanylidene]-4-methylpentanamide has a molecular weight of 419.92 g/mol, XLogP of 0.92, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(4-chlorothiophen-2-yl)-oxo-[[2-(2H-tetrazol-5-yl)acetyl]amino]-λ6-sulfanylidene]-4-methylpentanamide is sourced from PubChem (CID 177035452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).