acetylene;(3S)-4-(6-cyclopropylsulfonyl-3-pyridinyl)-3-(2H-tetrazol-5-yl)butanoic acid;ethane;propane

C20H31N5O4S — CID 144957542

IUPACacetylene;(3S)-4-(6-cyclopropylsulfonyl-3-pyridinyl)-3-(2H-tetrazol-5-yl)butanoic acid;ethane;propane
SMILESC#C.CC.CCC.O=C(O)C[C@H](Cc1ccc(S(=O)(=O)C2CC2)nc1)c1nn[nH]n1
InChIInChI=1S/C13H15N5O4S.C3H8.C2H6.C2H2/c19-12(20)6-9(13-15-17-18-16-13)5-8-1-4-11(14-7-8)23(21,22)10-2-3-10;1-3-2;2*1-2/h1,4,7,9-10H,2-3,5-6H2,(H,19,20)(H,15,16,17,18);3H2,1-2H3;1-2H3;1-2H/t9-;;;/m0.../s1
InChIKeyBWLMZJWHATVCQC-DXYFNVQQSA-N
MW437.57 g/mol
LogP3.02
Rot. Bonds7

About acetylene;(3S)-4-(6-cyclopropylsulfonyl-3-pyridinyl)-3-(2H-tetrazol-5-yl)butanoic acid;ethane;propane

acetylene;(3S)-4-(6-cyclopropylsulfonyl-3-pyridinyl)-3-(2H-tetrazol-5-yl)butanoic acid;ethane;propane (PubChem CID 144957542) has the molecular formula C20H31N5O4S and a molecular weight of 437.57 g/mol. Its IUPAC name is acetylene;(3S)-4-(6-cyclopropylsulfonyl-3-pyridinyl)-3-(2H-tetrazol-5-yl)butanoic acid;ethane;propane.

Molecular Properties

Compound Nameacetylene;(3S)-4-(6-cyclopropylsulfonyl-3-pyridinyl)-3-(2H-tetrazol-5-yl)butanoic acid;ethane;propane
PubChem CID144957542
Molecular FormulaC20H31N5O4S
Molecular Weight437.57 g/mol
Exact Mass437.21
IUPAC Nameacetylene;(3S)-4-(6-cyclopropylsulfonyl-3-pyridinyl)-3-(2H-tetrazol-5-yl)butanoic acid;ethane;propane
SMILESC#C.CC.CCC.O=C(O)C[C@H](Cc1ccc(S(=O)(=O)C2CC2)nc1)c1nn[nH]n1
InChIInChI=1S/C13H15N5O4S.C3H8.C2H6.C2H2/c19-12(20)6-9(13-15-17-18-16-13)5-8-1-4-11(14-7-8)23(21,22)10-2-3-10;1-3-2;2*1-2/h1,4,7,9-10H,2-3,5-6H2,(H,19,20)(H,15,16,17,18);3H2,1-2H3;1-2H3;1-2H/t9-;;;/m0.../s1
InChIKeyBWLMZJWHATVCQC-DXYFNVQQSA-N
XLogP3.02
TPSA138.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.02
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
(2S)-4-methyl-2-[(1S)-2-[6-(3-methylsulfonylazetidin-1-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118506195
2-(2-methylpropyl)-5-[5-(4-sulfamoylphenyl)-2-pyridinyl]-3-(2H-tetrazol-5-yl)pentanoic acid
CID 123252483
4-methyl-2-[2-[6-(3-methylsulfonylazetidin-1-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123593070
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
3-[3-(8-phenyloctyl)-2-pyridinyl]-3-(2H-tetrazol-5-ylmethylsulfanyl)propanoic acid
CID 141793350
ethane;(2S)-4-methyl-2-[(1S)-2-[6-(3-methylsulfonylazetidin-1-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 144957695
acetylene;2-cyclopropylsulfonyl-5-methylpyridine;propane;3-(2H-tetrazol-5-yl)propanoic acid
CID 144957848
(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;(3S)-4-(6-cyclopropylsulfonyl-3-pyridinyl)-3-(2H-tetrazol-5-yl)butanoic acid;ethane;propane?
The IUPAC name of acetylene;(3S)-4-(6-cyclopropylsulfonyl-3-pyridinyl)-3-(2H-tetrazol-5-yl)butanoic acid;ethane;propane (CID 144957542) is acetylene;(3S)-4-(6-cyclopropylsulfonyl-3-pyridinyl)-3-(2H-tetrazol-5-yl)butanoic acid;ethane;propane.
What is the SMILES notation for acetylene;(3S)-4-(6-cyclopropylsulfonyl-3-pyridinyl)-3-(2H-tetrazol-5-yl)butanoic acid;ethane;propane?
The canonical SMILES for acetylene;(3S)-4-(6-cyclopropylsulfonyl-3-pyridinyl)-3-(2H-tetrazol-5-yl)butanoic acid;ethane;propane is C#C.CC.CCC.O=C(O)C[C@H](Cc1ccc(S(=O)(=O)C2CC2)nc1)c1nn[nH]n1.
What is the InChIKey of acetylene;(3S)-4-(6-cyclopropylsulfonyl-3-pyridinyl)-3-(2H-tetrazol-5-yl)butanoic acid;ethane;propane?
The InChIKey is BWLMZJWHATVCQC-DXYFNVQQSA-N. The full InChI is InChI=1S/C13H15N5O4S.C3H8.C2H6.C2H2/c19-12(20)6-9(13-15-17-18-16-13)5-8-1-4-11(14-7-8)23(21,22)10-2-3-10;1-3-2;2*1-2/h1,4,7,9-10H,2-3,5-6H2,(H,19,20)(H,15,16,17,18);3H2,1-2H3;1-2H3;1-2H/t9-;;;/m0.../s1.
What are the key properties of acetylene;(3S)-4-(6-cyclopropylsulfonyl-3-pyridinyl)-3-(2H-tetrazol-5-yl)butanoic acid;ethane;propane?
acetylene;(3S)-4-(6-cyclopropylsulfonyl-3-pyridinyl)-3-(2H-tetrazol-5-yl)butanoic acid;ethane;propane has a molecular weight of 437.57 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(3S)-4-(6-cyclopropylsulfonyl-3-pyridinyl)-3-(2H-tetrazol-5-yl)butanoic acid;ethane;propane is sourced from PubChem (CID 144957542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).