trans-(2R,3R)-2-(adamantane-1-carbonyl)-3-(5-chlorothiophen-2-yl)cyclopropane-1,1-dicarbonitrile

C20H19ClN2OS — CID 7242375

IUPACtrans-(2R,3R)-2-(adamantane-1-carbonyl)-3-(5-chlorothiophen-2-yl)cyclopropane-1,1-dicarbonitrile
SMILESN#CC1(C#N)[C@H](C(=O)C23CC4CC(CC(C4)C2)C3)[C@H]1c1ccc(Cl)s1
InChIInChI=1S/C20H19ClN2OS/c21-15-2-1-14(25-15)16-17(20(16,9-22)10-23)18(24)19-6-11-3-12(7-19)5-13(4-11)8-19/h1-2,11-13,16-17H,3-8H2/t11?,12?,13?,16-,17+,19?/m1/s1
InChIKeyIMVBMXSCTLLLQD-BJKRJEDCSA-N
MW370.91 g/mol
LogP4.93
Rot. Bonds3

About trans-(2R,3R)-2-(adamantane-1-carbonyl)-3-(5-chlorothiophen-2-yl)cyclopropane-1,1-dicarbonitrile

trans-(2R,3R)-2-(adamantane-1-carbonyl)-3-(5-chlorothiophen-2-yl)cyclopropane-1,1-dicarbonitrile (PubChem CID 7242375) has the molecular formula C20H19ClN2OS and a molecular weight of 370.91 g/mol. Its IUPAC name is trans-(2R,3R)-2-(adamantane-1-carbonyl)-3-(5-chlorothiophen-2-yl)cyclopropane-1,1-dicarbonitrile.

Molecular Properties

Compound Nametrans-(2R,3R)-2-(adamantane-1-carbonyl)-3-(5-chlorothiophen-2-yl)cyclopropane-1,1-dicarbonitrile
PubChem CID7242375
Molecular FormulaC20H19ClN2OS
Molecular Weight370.91 g/mol
Exact Mass370.09
IUPAC Nametrans-(2R,3R)-2-(adamantane-1-carbonyl)-3-(5-chlorothiophen-2-yl)cyclopropane-1,1-dicarbonitrile
SMILESN#CC1(C#N)[C@H](C(=O)C23CC4CC(CC(C4)C2)C3)[C@H]1c1ccc(Cl)s1
InChIInChI=1S/C20H19ClN2OS/c21-15-2-1-14(25-15)16-17(20(16,9-22)10-23)18(24)19-6-11-3-12(7-19)5-13(4-11)8-19/h1-2,11-13,16-17H,3-8H2/t11?,12?,13?,16-,17+,19?/m1/s1
InChIKeyIMVBMXSCTLLLQD-BJKRJEDCSA-N
XLogP4.93
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.91
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_B(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(2R,3R)-2-(adamantane-1-carbonyl)-3-(5-chlorothiophen-2-yl)cyclopropane-1,1-dicarbonitrile?
The IUPAC name of trans-(2R,3R)-2-(adamantane-1-carbonyl)-3-(5-chlorothiophen-2-yl)cyclopropane-1,1-dicarbonitrile (CID 7242375) is trans-(2R,3R)-2-(adamantane-1-carbonyl)-3-(5-chlorothiophen-2-yl)cyclopropane-1,1-dicarbonitrile.
What is the SMILES notation for trans-(2R,3R)-2-(adamantane-1-carbonyl)-3-(5-chlorothiophen-2-yl)cyclopropane-1,1-dicarbonitrile?
The canonical SMILES for trans-(2R,3R)-2-(adamantane-1-carbonyl)-3-(5-chlorothiophen-2-yl)cyclopropane-1,1-dicarbonitrile is N#CC1(C#N)[C@H](C(=O)C23CC4CC(CC(C4)C2)C3)[C@H]1c1ccc(Cl)s1.
What is the InChIKey of trans-(2R,3R)-2-(adamantane-1-carbonyl)-3-(5-chlorothiophen-2-yl)cyclopropane-1,1-dicarbonitrile?
The InChIKey is IMVBMXSCTLLLQD-BJKRJEDCSA-N. The full InChI is InChI=1S/C20H19ClN2OS/c21-15-2-1-14(25-15)16-17(20(16,9-22)10-23)18(24)19-6-11-3-12(7-19)5-13(4-11)8-19/h1-2,11-13,16-17H,3-8H2/t11?,12?,13?,16-,17+,19?/m1/s1.
What are the key properties of trans-(2R,3R)-2-(adamantane-1-carbonyl)-3-(5-chlorothiophen-2-yl)cyclopropane-1,1-dicarbonitrile?
trans-(2R,3R)-2-(adamantane-1-carbonyl)-3-(5-chlorothiophen-2-yl)cyclopropane-1,1-dicarbonitrile has a molecular weight of 370.91 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3R)-2-(adamantane-1-carbonyl)-3-(5-chlorothiophen-2-yl)cyclopropane-1,1-dicarbonitrile is sourced from PubChem (CID 7242375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).