acetylene;2-cyclopropylsulfonyl-5-methylpyridine;propane;3-(2H-tetrazol-5-yl)propanoic acid

C20H29N5O4S — CID 144957848

IUPACacetylene;2-cyclopropylsulfonyl-5-methylpyridine;propane;3-(2H-tetrazol-5-yl)propanoic acid
SMILESC#C.C#C.CCC.Cc1ccc(S(=O)(=O)C2CC2)nc1.O=C(O)CCc1nn[nH]n1
InChIInChI=1S/C9H11NO2S.C4H6N4O2.C3H8.2C2H2/c1-7-2-5-9(10-6-7)13(11,12)8-3-4-8;9-4(10)2-1-3-5-7-8-6-3;1-3-2;2*1-2/h2,5-6,8H,3-4H2,1H3;1-2H2,(H,9,10)(H,5,6,7,8);3H2,1-2H3;2*1-2H
InChIKeyDLJWVOAJDFDKRV-UHFFFAOYSA-N
MW435.55 g/mol
LogP2.46
Rot. Bonds5

About acetylene;2-cyclopropylsulfonyl-5-methylpyridine;propane;3-(2H-tetrazol-5-yl)propanoic acid

acetylene;2-cyclopropylsulfonyl-5-methylpyridine;propane;3-(2H-tetrazol-5-yl)propanoic acid (PubChem CID 144957848) has the molecular formula C20H29N5O4S and a molecular weight of 435.55 g/mol. Its IUPAC name is acetylene;2-cyclopropylsulfonyl-5-methylpyridine;propane;3-(2H-tetrazol-5-yl)propanoic acid.

Molecular Properties

Compound Nameacetylene;2-cyclopropylsulfonyl-5-methylpyridine;propane;3-(2H-tetrazol-5-yl)propanoic acid
PubChem CID144957848
Molecular FormulaC20H29N5O4S
Molecular Weight435.55 g/mol
Exact Mass435.19
IUPAC Nameacetylene;2-cyclopropylsulfonyl-5-methylpyridine;propane;3-(2H-tetrazol-5-yl)propanoic acid
SMILESC#C.C#C.CCC.Cc1ccc(S(=O)(=O)C2CC2)nc1.O=C(O)CCc1nn[nH]n1
InChIInChI=1S/C9H11NO2S.C4H6N4O2.C3H8.2C2H2/c1-7-2-5-9(10-6-7)13(11,12)8-3-4-8;9-4(10)2-1-3-5-7-8-6-3;1-3-2;2*1-2/h2,5-6,8H,3-4H2,1H3;1-2H2,(H,9,10)(H,5,6,7,8);3H2,1-2H3;2*1-2H
InChIKeyDLJWVOAJDFDKRV-UHFFFAOYSA-N
XLogP2.46
TPSA138.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(1S)-2-(6-cyclopropylsulfonyl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118505973
2-[2-(6-cyclopropylsulfonyl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123769824
(3S)-3-[(1S)-2-(6-cyclopropylsulfonyl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one
CID 129264691
acetylene;(3S)-4-(6-cyclopropylsulfonyl-3-pyridinyl)-3-(2H-tetrazol-5-yl)butanoic acid;ethane;propane
CID 144957542
(3S)-4-(6-cyclopropylsulfonyl-3-pyridinyl)-3-(2H-tetrazol-5-yl)butanoic acid
CID 144957543

Frequently Asked Questions

What is the IUPAC name of acetylene;2-cyclopropylsulfonyl-5-methylpyridine;propane;3-(2H-tetrazol-5-yl)propanoic acid?
The IUPAC name of acetylene;2-cyclopropylsulfonyl-5-methylpyridine;propane;3-(2H-tetrazol-5-yl)propanoic acid (CID 144957848) is acetylene;2-cyclopropylsulfonyl-5-methylpyridine;propane;3-(2H-tetrazol-5-yl)propanoic acid.
What is the SMILES notation for acetylene;2-cyclopropylsulfonyl-5-methylpyridine;propane;3-(2H-tetrazol-5-yl)propanoic acid?
The canonical SMILES for acetylene;2-cyclopropylsulfonyl-5-methylpyridine;propane;3-(2H-tetrazol-5-yl)propanoic acid is C#C.C#C.CCC.Cc1ccc(S(=O)(=O)C2CC2)nc1.O=C(O)CCc1nn[nH]n1.
What is the InChIKey of acetylene;2-cyclopropylsulfonyl-5-methylpyridine;propane;3-(2H-tetrazol-5-yl)propanoic acid?
The InChIKey is DLJWVOAJDFDKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S.C4H6N4O2.C3H8.2C2H2/c1-7-2-5-9(10-6-7)13(11,12)8-3-4-8;9-4(10)2-1-3-5-7-8-6-3;1-3-2;2*1-2/h2,5-6,8H,3-4H2,1H3;1-2H2,(H,9,10)(H,5,6,7,8);3H2,1-2H3;2*1-2H.
What are the key properties of acetylene;2-cyclopropylsulfonyl-5-methylpyridine;propane;3-(2H-tetrazol-5-yl)propanoic acid?
acetylene;2-cyclopropylsulfonyl-5-methylpyridine;propane;3-(2H-tetrazol-5-yl)propanoic acid has a molecular weight of 435.55 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2-cyclopropylsulfonyl-5-methylpyridine;propane;3-(2H-tetrazol-5-yl)propanoic acid is sourced from PubChem (CID 144957848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).